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

• ChemBase编号: 584688
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: N1(C(=O)C2N(Cc3c(C2)cccc3)C)Cc2c([nH]cn2)CC1
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H20N4O/c1-20-9-13-5-3-2-4-12(13)8-16(20)17(22)21-7-6-14-15(10-21)19-11-18-14/h2-5,11,16H,6-10H2,1H3,(H,18,19)
• InChIKey: SVOOBMZCLNBRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 3-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methyl-3,4-dihydro-1H-isoquinoline
• 别名: 2-methyl-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: 12.444827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2184482
• LogD (pH = 7.4): 0.5271164
• Log P: 0.70354337
• 摩尔折射率: 85.6985 cm^3
• 极化性: 32.735615 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 0.96
• LOG S: -2.18
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 1