2-[5-(isoquinolin-5-yl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide

• ChemBase编号: 655575
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: n1(c(c(nc1)c1ccccc1)c1c2c(cncc2)ccc1)C(C(=O)NC)CC
• Canonical SMILES: CCC(n1cnc(c1c1cccc2c1ccnc2)c1ccccc1)C(=O)NC
• InChI: InChI=1S/C23H22N4O/c1-3-20(23(28)24-2)27-15-26-21(16-8-5-4-6-9-16)22(27)19-11-7-10-17-14-25-13-12-18(17)19/h4-15,20H,3H2,1-2H3,(H,24,28)
• InChIKey: GKTNSXNMRYHHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(isoquinolin-5-yl)-4-phenyl-1H-imidazol-1-yl]-N-methylbutanamide
• IUPAC传统名: 2-[5-(isoquinolin-5-yl)-4-phenylimidazol-1-yl]-N-methylbutanamide
• 别名: 2-(5-isoquinolin-5-yl-4-phenyl-1H-imidazol-1-yl)-N-methylbutanamide

理论计算性质

JChem

• Acid pKa: 15.732965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1843834
• LogD (pH = 7.4): 3.432559
• Log P: 3.4365618
• 摩尔折射率: 109.8021 cm^3
• 极化性: 46.242653 Å^3
• 极化表面积: 59.81 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: 4.51
• LOG S: -5.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5