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

• ChemBase编号: 567697
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C18H22N4O3/c1-24-14-7-11-4-6-22(9-12(11)8-15(14)25-2)18(23)17-16-13(3-5-19-17)20-10-21-16/h7-8,10,17,19H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: UKZHGJHIIKUCKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9585054
• LogD (pH = 7.4): 0.20378207
• Log P: 0.30953133
• 摩尔折射率: 93.4804 cm^3
• 极化性: 35.87261 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -3.02
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 3