N-(2-hydroxyethyl)-4-methyl-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 388381
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)N(Cc2sccc2)CCO)c(nc(nc1)c1cnccc1)C
• Canonical SMILES: OCCN(C(=O)c1cnc(nc1C)c1cccnc1)Cc1cccs1
• InChI: InChI=1S/C18H18N4O2S/c1-13-16(11-20-17(21-13)14-4-2-6-19-10-14)18(24)22(7-8-23)12-15-5-3-9-25-15/h2-6,9-11,23H,7-8,12H2,1H3
• InChIKey: OBFOASPVHKGFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-methyl-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-4-methyl-2-(pyridin-3-yl)-N-(thiophen-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-(2-hydroxyethyl)-4-methyl-2-pyridin-3-yl-N-(2-thienylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5505536
• LogD (pH = 7.4): 1.558757
• Log P: 1.5588628
• 摩尔折射率: 107.2346 cm^3
• 极化性: 36.922417 Å^3
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.54
• 极化表面积: 79.21 Å^2
• 可自由旋转的化学键: 6