8-chloro-2-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)quinoline

• ChemBase编号: 441897
• 分子式: C19H19ClN4
• 平均质量: 338.83396
• 单一同位素质量: 338.12982431
• SMILES: c12C(N(Cc3nc4c(Cl)cccc4cc3)CCc1[nH]cn2)C1CC1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCc2c(C1C1CC1)nc[nH]2
• InChI: InChI=1S/C19H19ClN4/c20-15-3-1-2-12-6-7-14(23-17(12)15)10-24-9-8-16-18(22-11-21-16)19(24)13-4-5-13/h1-3,6-7,11,13,19H,4-5,8-10H2,(H,21,22)
• InChIKey: HRMROKIBQQHMDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-({4-cyclopropyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)quinoline
• IUPAC传统名: 8-chloro-2-({4-cyclopropyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)quinoline
• 别名: 8-chloro-2-[(4-cyclopropyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]quinoline

理论计算性质

JChem

• Acid pKa: 12.996875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0952232
• LogD (pH = 7.4): 3.0866344
• Log P: 3.1690104
• 摩尔折射率: 94.8346 cm^3
• 极化性: 38.12261 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3