N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 565479
• 分子式: C24H31N5O
• 平均质量: 405.53584
• 单一同位素质量: 405.25286064
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1nccc(C(=O)N2CCN(CC2)C)c1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1nccc(c1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C24H31N5O/c1-5-21-17(3)20-13-16(2)12-19(23(20)27-21)15-26-22-14-18(6-7-25-22)24(30)29-10-8-28(4)9-11-29/h6-7,12-14,27H,5,8-11,15H2,1-4H3,(H,25,26)
• InChIKey: XHEQROQTBZHIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-(4-methylpiperazine-1-carbonyl)pyridin-2-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.369347
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1438787
• LogD (pH = 7.4): 3.4367847
• Log P: 3.5400827
• 摩尔折射率: 124.7855 cm^3
• 极化性: 47.195187 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.85
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5