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

• ChemBase编号: 665891
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: [nH]1c(c(c2c1ccc(c2)CNc1ncc(C(=O)N2CCCC2)cc1)C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccc2c(c1)c(C)c([nH]2)C)N1CCCC1
• InChI: InChI=1S/C21H24N4O/c1-14-15(2)24-19-7-5-16(11-18(14)19)12-22-20-8-6-17(13-23-20)21(26)25-9-3-4-10-25/h5-8,11,13,24H,3-4,9-10,12H2,1-2H3,(H,22,23)
• InChIKey: IHDYPXHDBJBSIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.538061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9456801
• LogD (pH = 7.4): 3.06111
• Log P: 3.0628169
• 摩尔折射率: 106.7112 cm^3
• 极化性: 40.215866 Å^3
• 极化表面积: 61.02 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: 2
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4