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

• ChemBase编号: 789552
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1nccc(C(=O)N2CCN(CC2)C)c1)C)C
• Canonical SMILES: CN1CCN(CC1)C(=O)c1ccnc(c1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H27N5O/c1-15-16(2)25-20-5-4-17(12-19(15)20)14-24-21-13-18(6-7-23-21)22(28)27-10-8-26(3)9-11-27/h4-7,12-13,25H,8-11,14H2,1-3H3,(H,23,24)
• InChIKey: XUFIXFPJHPNNCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.541683
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1078428
• LogD (pH = 7.4): 2.4008362
• Log P: 2.504139
• 摩尔折射率: 115.2203 cm^3
• 极化性: 43.5847 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.8
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 4