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

• ChemBase编号: 505223
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNc1ncc(C(=O)N2CCCC2)cc1)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNc1ccc(cn1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C23H28N4O/c1-4-20-16(3)19-12-15(2)11-18(22(19)26-20)14-25-21-8-7-17(13-24-21)23(28)27-9-5-6-10-27/h7-8,11-13,26H,4-6,9-10,14H2,1-3H3,(H,24,25)
• InChIKey: YHOHDXOJASYWDR-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-(pyrrolidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-(pyrrolidine-1-carbonyl)pyridin-2-amine
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-5-(pyrrolidin-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): 3.9817822
• LogD (pH = 7.4): 4.0970564
• Log P: 4.0987606
• 摩尔折射率: 116.2764 cm^3
• 极化性: 43.826508 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: 3.85
• LOG S: -5.23
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5