2-(6-aminopyridin-3-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetic acid

• ChemBase编号: 555814
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N(C(C(=O)O)c1cnc(N)cc1)(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(c1ccc(nc1)N)C(=O)O)C
• InChI: InChI=1S/C19H20N4O3/c1-23(18(19(24)25)12-6-8-16(20)22-10-12)11-13-5-7-15(26-2)17-14(13)4-3-9-21-17/h3-10,18H,11H2,1-2H3,(H2,20,22)(H,24,25)
• InChIKey: GOTBMNQCFZPZHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-aminopyridin-3-yl)-2-{[(8-methoxyquinolin-5-yl)methyl](methyl)amino}acetic acid
• IUPAC传统名: (6-aminopyridin-3-yl)({[(8-methoxyquinolin-5-yl)methyl](methyl)amino})acetic acid
• 别名: (6-aminopyridin-3-yl)[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 0.5323832
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9831566
• LogD (pH = 7.4): -0.8604561
• Log P: -0.85967195
• 摩尔折射率: 98.2847 cm^3
• 极化性: 38.69269 Å^3
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -5.52
• 极化表面积: 101.57 Å^2
• 可自由旋转的化学键: 6