N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-1-(propan-2-yl)-6-{6-[4-(propan-2-yl)piperazin-1-yl]pyridin-3-yl}-1H-indazole-4-carboxamide

• ChemBase编号: 313142
• 分子式: C33H43N7O2
• 平均质量: 569.74022
• 单一同位素质量: 569.34782365
• SMILES: c1c(ncc(c1)c1cc2c(c(c1)C(=O)NCc1c(cc([nH]c1=O)C)CCC)cnn2C(C)C)N1CCN(CC1)C(C)C
• Canonical SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(cc2c1cnn2C(C)C)c1ccc(nc1)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
• InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl]-1-(propan-2-yl)-6-{6-[4-(propan-2-yl)piperazin-1-yl]pyridin-3-yl}-1H-indazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-6-[6-(4-isopropylpiperazin-1-yl)pyridin-3-yl]-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]indazole-4-carboxamide
• 别名: UNC1999

登记号

• CAS号: 1431612-23-5

理论计算性质

• Acid pKa: 11.633797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4429612
• LogD (pH = 7.4): 3.2608106
• Log P: 4.0050297
• 摩尔折射率: 182.5894 cm^3
• 极化性: 66.241684 Å^3
• 极化表面积: 95.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

药理学性质

• 作用靶点: Histone Methyltransferase

产品相关信息

• 成盐信息: Free Base