2-tert-butyl-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrimidine-5-carboxamide

• ChemBase编号: 609586
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N(Cc2c3c(cncc3)ccc2)C)c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: CN(C(=O)c1cnc(nc1O)C(C)(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H22N4O2/c1-20(2,3)19-22-11-16(17(25)23-19)18(26)24(4)12-14-7-5-6-13-10-21-9-8-15(13)14/h5-11H,12H2,1-4H3,(H,22,23,25)
• InChIKey: QFQCXBQNRXJDSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrimidine-5-carboxamide
• 别名: 2-tert-butyl-4-hydroxy-N-(isoquinolin-5-ylmethyl)-N-methylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.880954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9585161
• LogD (pH = 7.4): 4.0671988
• Log P: 4.068983
• 摩尔折射率: 101.1212 cm^3
• 极化性: 39.154373 Å^3
• 极化表面积: 79.21 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: 5
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.95
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 4