4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methyl-2-(pyridin-3-yl)quinoline

• ChemBase编号: 533628
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c2c(nc(c1)c1cnccc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cccnc1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C22H19N5O/c1-14-4-5-18-16(9-14)17(10-20(26-18)15-3-2-7-23-11-15)22(28)27-8-6-19-21(12-27)25-13-24-19/h2-5,7,9-11,13H,6,8,12H2,1H3,(H,24,25)
• InChIKey: DWTOLCXHXJNYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methyl-2-(pyridin-3-yl)quinoline
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-6-methyl-2-(pyridin-3-yl)quinoline
• 别名: 6-methyl-2-pyridin-3-yl-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinoline

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6215498
• LogD (pH = 7.4): 2.1594102
• Log P: 2.1763806
• 摩尔折射率: 106.8423 cm^3
• 极化性: 42.8377 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.77
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2