N-(isoquinolin-5-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide

• ChemBase编号: 861231
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)Nc1ccccc1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H19N5O/c1-27(15-17-7-5-6-16-12-23-11-10-20(16)17)21(28)18-13-24-22(25-14-18)26-19-8-3-2-4-9-19/h2-14H,15H2,1H3,(H,24,25,26)
• InChIKey: NWGOGIAYTXDUDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• IUPAC传统名: N-(isoquinolin-5-ylmethyl)-N-methyl-2-(phenylamino)pyrimidine-5-carboxamide
• 别名: 2-anilino-N-(5-isoquinolinylmethyl)-N-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.811542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8531532
• LogD (pH = 7.4): 2.9610965
• Log P: 2.962717
• 摩尔折射率: 108.9322 cm^3
• 极化性: 42.007652 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5