3-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-6-methylquinolin-2-ol

• ChemBase编号: 861953
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)c(nc2c(c1)cc(cc2)C)O
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)O)C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C21H20N4O2/c1-13-4-5-17-14(9-13)10-16(21(26)24-17)20-19-18(22-12-23-19)6-7-25(20)11-15-3-2-8-27-15/h2-5,8-10,12,20H,6-7,11H2,1H3,(H,22,23)(H,24,26)
• InChIKey: ZUKXNARQCVFHRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-6-methylquinolin-2-ol
• IUPAC传统名: 3-[5-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-6-methylquinolin-2-ol
• 别名: 3-[5-(2-furylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-6-methylquinolin-2-ol

理论计算性质

JChem

• Acid pKa: 10.781612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9470655
• LogD (pH = 7.4): 3.165143
• Log P: 3.29195
• 摩尔折射率: 102.9491 cm^3
• 极化性: 40.2554 Å^3
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.35
• 极化表面积: 78.18 Å^2
• 可自由旋转的化学键: 3