N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-2-(propan-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 512759
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cnc(nc1C)C(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H22N4O/c1-13(2)19-22-11-18(14(3)23-19)20(25)24(4)12-16-7-5-6-15-10-21-9-8-17(15)16/h5-11,13H,12H2,1-4H3
• InChIKey: WQOWTFOFPFSKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N,4-dimethyl-2-(propan-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpyrimidine-5-carboxamide
• 别名: 2-isopropyl-N-(isoquinolin-5-ylmethyl)-N,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5723057
• LogD (pH = 7.4): 2.6812403
• Log P: 2.682872
• 摩尔折射率: 98.9173 cm^3
• 极化性: 38.484657 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.97
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4