2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase编号: 516808
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O/c1-12-7-8-16-19(13(12)2)23-18(22-16)11-24-10-15-6-4-3-5-14(15)9-17(24)20(21)25/h3-8,17H,9-11H2,1-2H3,(H2,21,25)(H,22,23)
• InChIKey: IZWLQDXFFWBDTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC传统名: 2-[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• 别名: 2-[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.073432
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3833933
• LogD (pH = 7.4): 2.9334683
• Log P: 2.9482687
• 摩尔折射率: 98.4949 cm^3
• 极化性: 39.001003 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.22
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3