2-[6-chloro-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 669910
• 分子式: C20H16ClN5O
• 平均质量: 377.82694
• 单一同位素质量: 377.10433784
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)c1ncc[nH]1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: Clc1ccc2n(c1)c(c1ncc[nH]1)c(n2)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H16ClN5O/c21-15-5-6-16-24-17(18(26(16)12-15)19-22-8-9-23-19)20(27)25-10-7-13-3-1-2-4-14(13)11-25/h1-6,8-9,12H,7,10-11H2,(H,22,23)
• InChIKey: XJCCGBDUUUIORM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-chloro-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[6-chloro-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridine-2-carbonyl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{[6-chloro-3-(1H-imidazol-2-yl)imidazo[1,2-a]pyridin-2-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 11.824178
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3784778
• LogD (pH = 7.4): 2.6332808
• Log P: 2.6381
• 摩尔折射率: 115.0971 cm^3
• 极化性: 39.472553 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.7
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 2