N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 641517
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: n1c([nH]c2c1cc(C(=O)N(Cc1c3c(cncc3)ccc1)C)cc2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H18N4O/c1-13-22-18-7-6-14(10-19(18)23-13)20(25)24(2)12-16-5-3-4-15-11-21-9-8-17(15)16/h3-11H,12H2,1-2H3,(H,22,23)
• InChIKey: PCJNHYPXTOEQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-(5-isoquinolinylmethyl)-N,2-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.203495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7854515
• LogD (pH = 7.4): 2.17007
• Log P: 2.1768386
• 摩尔折射率: 97.1869 cm^3
• 极化性: 39.18808 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.31
• LOG S: -3.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3