N-(isoquinolin-5-ylmethyl)-N-methyl-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 369281
• 分子式: C20H16N4OS
• 平均质量: 360.43224
• 单一同位素质量: 360.10448215
• SMILES: C(=O)(N(Cc1c2c(cncc2)ccc1)C)c1cnc(nc1)c1sccc1
• Canonical SMILES: CN(C(=O)c1cnc(nc1)c1cccs1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C20H16N4OS/c1-24(13-15-5-2-4-14-10-21-8-7-17(14)15)20(25)16-11-22-19(23-12-16)18-6-3-9-26-18/h2-12H,13H2,1H3
• InChIKey: NDLUTOREGMCUNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6690302
• LogD (pH = 7.4): 2.7778528
• Log P: 2.7794833
• 摩尔折射率: 112.801 cm^3
• 极化性: 40.215275 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: 1.65
• LOG S: -3.24
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4