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

• ChemBase编号: 491273
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1ncc(C(=O)N2CCCCC2)cc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ccc(cn1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C24H30N4O/c1-4-21-17(3)20-13-16(2)12-19(23(20)27-21)15-26-22-9-8-18(14-25-22)24(29)28-10-6-5-7-11-28/h8-9,12-14,27H,4-7,10-11,15H2,1-3H3,(H,25,26)
• InChIKey: PKSNKZOVIZCQHW-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]-5-(piperidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-(piperidine-1-carbonyl)pyridin-2-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-(piperidin-1-ylcarbonyl)pyridin-2-amine

理论计算性质

JChem

• Acid pKa: 17.366114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4263506
• LogD (pH = 7.4): 4.541625
• Log P: 4.5433292
• 摩尔折射率: 120.8774 cm^3
• 极化性: 45.671886 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 4.42
• LOG S: -5.82
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5