N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 716623
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-4-9-7-21-11(17-9)6-16-13(19)10-5-15-12(8(2)3)18-14(10)20/h5,7-8H,4,6H2,1-3H3,(H,16,19)(H,15,18,20)
• InChIKey: WBGAFOHDPGUONP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-isopropyl-4-oxo-3H-pyrimidine-5-carboxamide
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-2-isopropyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.953072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0264918
• LogD (pH = 7.4): 1.0161484
• Log P: 1.0267531
• 摩尔折射率: 79.7107 cm^3
• 极化性: 30.51567 Å^3
• 极化表面积: 83.45 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: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.38
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5