N-(isoquinolin-5-ylmethyl)-N-methyl-1H-imidazole-2-carboxamide

• ChemBase编号: 382628
• 分子式: C15H14N4O
• 平均质量: 266.29786
• 单一同位素质量: 266.11676109
• SMILES: C(=O)(c1ncc[nH]1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ncc[nH]1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C15H14N4O/c1-19(15(20)14-17-7-8-18-14)10-12-4-2-3-11-9-16-6-5-13(11)12/h2-9H,10H2,1H3,(H,17,18)
• InChIKey: RZKRZKGGGGWEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-1H-imidazole-2-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-1H-imidazole-2-carboxamide
• 别名: N-(isoquinolin-5-ylmethyl)-N-methyl-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.82333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.91473347
• LogD (pH = 7.4): 1.0233685
• Log P: 1.0265906
• 摩尔折射率: 76.2677 cm^3
• 极化性: 29.872442 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: 0.84
• LOG S: -1.86
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3