2-(2,6-dimethoxypyridin-3-yl)-2-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}acetic acid

• ChemBase编号: 509955
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: c1(c(nc(cc1)OC)OC)C(N(Cc1n(ccn1)C)C)C(=O)O
• Canonical SMILES: COc1nc(OC)ccc1C(N(Cc1nccn1C)C)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-18-8-7-16-11(18)9-19(2)13(15(20)21)10-5-6-12(22-3)17-14(10)23-4/h5-8,13H,9H2,1-4H3,(H,20,21)
• InChIKey: SSHZLMSGAJHAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7619414
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.23362514
• LogD (pH = 7.4): -1.4212413
• Log P: -0.17121544
• 摩尔折射率: 83.6182 cm^3
• 极化性: 32.10567 Å^3
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.91
• LOG S: -5.24
• 极化表面积: 89.71 Å^2
• 可自由旋转的化学键: 7