N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 790505
• 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)c1c(nc(nc1)C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1ncc(s1)CNC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H18N4O2S/c1-11-15(10-19-12(2)22-11)17(23)20-8-13-9-21-18(25-13)14-6-4-5-7-16(14)24-3/h4-7,9-10H,8H2,1-3H3,(H,20,23)
• InChIKey: AIEKITTZGKGHLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide
• 别名: N-{[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]methyl}-2,4-dimethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.3799925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1071963
• LogD (pH = 7.4): 2.1075766
• Log P: 2.1075819
• 摩尔折射率: 107.0832 cm^3
• 极化性: 36.926216 Å^3
• 极化表面积: 77.0 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: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.37
• 极化表面积: 77.0 Å^2
• 可自由旋转的化学键: 5