2-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyquinolin-2-yl)sulfanyl]acetic acid

• ChemBase编号: 345786
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)SCC(=O)O)CN1Cc2c([nH]cn2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)SCC(=O)O)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H20N4O3S/c1-26-14-2-3-15-12(7-14)6-13(19(22-15)27-10-18(24)25)8-23-5-4-16-17(9-23)21-11-20-16/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,20,21)(H,24,25)
• InChIKey: NQJITZSTFRGDJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyquinolin-2-yl)sulfanyl]acetic acid
• IUPAC传统名: [(3-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-6-methoxyquinolin-2-yl)sulfanyl]acetic acid
• 别名: {[6-methoxy-3-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylmethyl)quinolin-2-yl]thio}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4121542
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.4411589
• LogD (pH = 7.4): -0.5016333
• Log P: -0.2619797
• 摩尔折射率: 104.6325 cm^3
• 极化性: 41.19935 Å^3
• 极化表面积: 91.34 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: 1.21
• LOG S: -5.11
• 极化表面积: 91.34 Å^2
• 可自由旋转的化学键: 6