N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

• ChemBase编号: 162444
• 分子式: C28H38N6O2
• 平均质量: 490.64032
• 单一同位素质量: 490.30562449
• SMILES: c12c(nc(nc1cc(c(c2)OC)OC)N1CCN(CCC1)C)NC1CCN(CC1)Cc1ccccc1
• Canonical SMILES: COc1cc2nc(nc(c2cc1OC)NC1CCN(CC1)Cc1ccccc1)N1CCCN(CC1)C
• InChI: InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
• InChIKey: OSXFATOLZGZLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
• 别名: 2-(Hexahydro-4-methyl-1H-1,4-diazepin-1-yl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine Trihydrochloride; BIX 01294 Trihydrochloride

登记号

• PubChem SID: 162256579
• PubChem CID: 25150857

理论计算性质

• Acid pKa: 19.845472
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.8925822
• LogD (pH = 7.4): 1.0974369
• Log P: 3.6221442
• 摩尔折射率: 147.588 cm^3
• 极化性: 56.65572 Å^3
• 极化表面积: 65.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B591600

G9a-like protein and G9a histone lysine methyltransferase (HMTase) inhibitor that H3K9me2 chromatin levels modulates H3K9me2 levels in mammalian cells and potentiates induction of pluripotent stem cells from somatic cells in vitro.

参考文献

• Kubicek, S. et al.: Mol. Cell., 25, 473 (2007)
• Huangfu, D et al.: Nat. Biotechnol., 26, 795 (2007)
• Chang, Y. et al.: Bat. Struct. Mol. Biol., 16, 312 (2007)