(3R)-3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 554072
• 分子式: C16H18N4O
• 平均质量: 282.34032
• 单一同位素质量: 282.14806122
• SMILES: N1(C(=O)[C@@H]2NCc3c(C2)cccc3)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)[C@@H]1NCc2c(C1)cccc2
• InChI: InChI=1S/C16H18N4O/c21-16(20-6-5-13-15(9-20)19-10-18-13)14-7-11-3-1-2-4-12(11)8-17-14/h1-4,10,14,17H,5-9H2,(H,18,19)/t14-/m1/s1
• InChIKey: YOWVJOSSPKQAPC-CQSZACIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.554899
• LogD (pH = 7.4): -0.31544772
• Log P: 0.32049543
• 摩尔折射率: 80.4038 cm^3
• 极化性: 30.894009 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.29
• LOG S: -2.82
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 1