2-benzyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 687623
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1nc(sc1)Cc1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1csc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c1-13-10-14(2)23(19(25)21-13)9-8-20-18(24)16-12-26-17(22-16)11-15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H,20,24)
• InChIKey: DIESEACAULODKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-benzyl-N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-benzyl-N-[2-(4,6-dimethyl-2-oxo-1(2H)-pyrimidinyl)ethyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.536545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.913501
• LogD (pH = 7.4): 1.9135023
• Log P: 1.9135023
• 摩尔折射率: 102.3342 cm^3
• 极化性: 38.026066 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.85
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6