2-ethyl-N-[(4-methylphenyl)(thiophen-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 793035
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: N(C(=O)c1cnc(nc1)CC)C(c1sccc1)c1ccc(cc1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC(c1cccs1)c1ccc(cc1)C
• InChI: InChI=1S/C19H19N3OS/c1-3-17-20-11-15(12-21-17)19(23)22-18(16-5-4-10-24-16)14-8-6-13(2)7-9-14/h4-12,18H,3H2,1-2H3,(H,22,23)
• InChIKey: QHCYKYGDYZZIDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.122844
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1402364
• LogD (pH = 7.4): 4.140248
• Log P: 4.140249
• 摩尔折射率: 96.7752 cm^3
• 极化性: 36.41973 Å^3
• 极化表面积: 54.88 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -5.02
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5