3-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 368329
• 分子式: C20H34N6O
• 平均质量: 374.52356
• 单一同位素质量: 374.27940974
• SMILES: c1(ncc(CN2CC(CCC(=O)N3CCN(CC3)C)CCC2)cn1)N(C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H34N6O/c1-23(2)20-21-13-18(14-22-20)16-25-8-4-5-17(15-25)6-7-19(27)26-11-9-24(3)10-12-26/h13-14,17H,4-12,15-16H2,1-3H3
• InChIKey: KVJUYOITUDHDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: N,N-dimethyl-5-({3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]piperidin-1-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9689934
• LogD (pH = 7.4): 0.19575463
• Log P: 1.0497258
• 摩尔折射率: 110.7863 cm^3
• 极化性: 41.94377 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.9
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 6