N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

• ChemBase编号: 732995
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(c(nc(nc1)c1ccccc1)C)C(=O)NCC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)CNC(=O)c1cnc(nc1C)c1ccccc1
• InChI: InChI=1S/C19H19N3O2S/c1-13-15(11-20-18(22-13)14-7-4-3-5-8-14)19(23)21-12-16(24-2)17-9-6-10-25-17/h3-11,16H,12H2,1-2H3,(H,21,23)
• InChIKey: FOBHIFRAQGMDSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-methoxy-2-(thiophen-2-yl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide
• 别名: N-[2-methoxy-2-(2-thienyl)ethyl]-4-methyl-2-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.515845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1905925
• LogD (pH = 7.4): 3.1906319
• Log P: 3.1906326
• 摩尔折射率: 108.9162 cm^3
• 极化性: 37.874584 Å^3

Provided by Chembridge

• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.38