2-(1H-imidazol-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide

• ChemBase编号: 521851
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: C(=O)(c1c(c2ncc[nH]2)cccc1)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]ccn1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H18N4O/c1-25(14-16-6-4-5-15-13-22-10-9-17(15)16)21(26)19-8-3-2-7-18(19)20-23-11-12-24-20/h2-13H,14H2,1H3,(H,23,24)
• InChIKey: WEHKLHYWWBCWCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-(isoquinolin-5-ylmethyl)-N-methylbenzamide
• 别名: 2-(1H-imidazol-2-yl)-N-(5-isoquinolinylmethyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.354469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9986403
• LogD (pH = 7.4): 2.6532578
• Log P: 2.673816
• 摩尔折射率: 111.8921 cm^3
• 极化性: 40.180023 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4