N-(1H-1,3-benzodiazol-2-ylmethyl)-6-(2,5-dimethoxyphenyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carboxamide

• ChemBase编号: 421408
• 分子式: C32H31N5O3
• 平均质量: 533.62024
• 单一同位素质量: 533.24268988
• SMILES: c1(c(C(=O)N(Cc2nc3c([nH]2)cccc3)C)ccc(n1)c1c(ccc(c1)OC)OC)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1ccc(c(c1)c1ccc(c(n1)N1CCc2c(C1)cccc2)C(=O)N(Cc1nc2c([nH]1)cccc2)C)OC
• InChI: InChI=1S/C32H31N5O3/c1-36(20-30-33-27-10-6-7-11-28(27)34-30)32(38)24-13-14-26(25-18-23(39-2)12-15-29(25)40-3)35-31(24)37-17-16-21-8-4-5-9-22(21)19-37/h4-15,18H,16-17,19-20H2,1-3H3,(H,33,34)
• InChIKey: JKSCGSCXFPPAML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-ylmethyl)-6-(2,5-dimethoxyphenyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(2,5-dimethoxyphenyl)-N-methylpyridine-3-carboxamide
• 别名: N-(1H-benzimidazol-2-ylmethyl)-2-(3,4-dihydro-2(1H)-isoquinolinyl)-6-(2,5-dimethoxyphenyl)-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 11.469117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.190967
• LogD (pH = 7.4): 5.3201094
• Log P: 5.3220596
• 摩尔折射率: 155.9779 cm^3
• 极化性: 61.327896 Å^3
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.87
• LOG S: -7.57
• 极化表面积: 83.58 Å^2
• 可自由旋转的化学键: 5