2-(6-aminopyridin-3-yl)-2-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 724712
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(C(=O)O)c1cnc(N)cc1)C
• Canonical SMILES: Nc1ccc(cn1)C(N(Cc1[nH]c2c(c1C)cccc2)C)C(=O)O
• InChI: InChI=1S/C18H20N4O2/c1-11-13-5-3-4-6-14(13)21-15(11)10-22(2)17(18(23)24)12-7-8-16(19)20-9-12/h3-9,17,21H,10H2,1-2H3,(H2,19,20)(H,23,24)
• InChIKey: OLZTWNVZNRINBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{methyl[(3-methyl-1H-indol-2-yl)methyl]amino}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({methyl[(3-methyl-1H-indol-2-yl)methyl]amino})acetic acid
• 别名: (6-aminopyridin-3-yl){methyl[(3-methyl-1H-indol-2-yl)methyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 1.380972
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.44293204
• LogD (pH = 7.4): -0.33261958
• Log P: -0.32447603
• 摩尔折射率: 93.9054 cm^3
• 极化性: 36.528748 Å^3
• 极化表面积: 95.24 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: 4
• 质子供体: 3
• Log P: 2.73
• LOG S: -5.97
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 5