2-ethyl-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 416670
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(ncc(s1)CNC(=O)c1cnc(nc1)CC)c1cc(OC)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cnc(s1)c1cccc(c1)OC
• InChI: InChI=1S/C18H18N4O2S/c1-3-16-19-8-13(9-20-16)17(23)21-10-15-11-22-18(25-15)12-5-4-6-14(7-12)24-2/h4-9,11H,3,10H2,1-2H3,(H,21,23)
• InChIKey: ZKOSYVGXUCHPFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{[2-(3-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.976331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5556016
• LogD (pH = 7.4): 2.5558202
• Log P: 2.555824
• 摩尔折射率: 107.1186 cm^3
• 极化性: 36.997105 Å^3
• 极化表面积: 77.0 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: 2.94
• LOG S: -4.29
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 6