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

• ChemBase编号: 594900
• 分子式: C20H19ClN6
• 平均质量: 378.85806
• 单一同位素质量: 378.13597232
• SMILES: n12c(c(nc1ccc(c2)Cl)C)CN1C(c2c([nH]cn2)CC1)c1ccncc1
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCc3c(C1c1ccncc1)nc[nH]3)c(n2)C
• InChI: InChI=1S/C20H19ClN6/c1-13-17(27-10-15(21)2-3-18(27)25-13)11-26-9-6-16-19(24-12-23-16)20(26)14-4-7-22-8-5-14/h2-5,7-8,10,12,20H,6,9,11H2,1H3,(H,23,24)
• InChIKey: JHXVUJIIDNOXDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.010476162
• LogD (pH = 7.4): 1.4238769
• Log P: 1.4937823
• 摩尔折射率: 106.2966 cm^3
• 极化性: 40.104813 Å^3
• 极化表面积: 62.11 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.1
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 3