2-(6-aminopyridin-3-yl)-2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}acetic acid

• ChemBase编号: 826690
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C(=O)(C(c1cnc(N)cc1)N(CCc1cc(c(cc1)OC)OC)C)O
• Canonical SMILES: COc1cc(CCN(C(c2ccc(nc2)N)C(=O)O)C)ccc1OC
• InChI: InChI=1S/C18H23N3O4/c1-21(17(18(22)23)13-5-7-16(19)20-11-13)9-8-12-4-6-14(24-2)15(10-12)25-3/h4-7,10-11,17H,8-9H2,1-3H3,(H2,19,20)(H,22,23)
• InChIKey: QALGKPTYVUVMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino})acetic acid
• 别名: (6-aminopyridin-3-yl)[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 0.72592324
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.0107198
• LogD (pH = 7.4): -0.884727
• Log P: -0.88596565
• 摩尔折射率: 95.5816 cm^3
• 极化性: 36.379192 Å^3
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.07
• LOG S: -5.56
• 极化表面积: 97.91 Å^2
• 可自由旋转的化学键: 8