2-methyl-4-{4-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 488965
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: N1(C(c2c([nH]cn2)CC1)c1ccncc1)C(=O)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)nc[nH]2)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H26N4O2/c1-23(2,29)11-7-16-3-5-18(6-4-16)22(28)27-14-10-19-20(26-15-25-19)21(27)17-8-12-24-13-9-17/h3-6,8-9,12-13,15,21,29H,7,10-11,14H2,1-2H3,(H,25,26)
• InChIKey: IGAOPWDHINVETA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[4-(4-pyridinyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 12.332175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5257069
• LogD (pH = 7.4): 2.0587568
• Log P: 2.07169
• 摩尔折射率: 112.7024 cm^3
• 极化性: 42.79792 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.26
• LOG S: -2.28
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5