N-butyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 771646
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCCCC)cn1)O
• Canonical SMILES: CCCCNC(=O)c1cnc(nc1O)c1csc(n1)C
• InChI: InChI=1S/C13H16N4O2S/c1-3-4-5-14-12(18)9-6-15-11(17-13(9)19)10-7-20-8(2)16-10/h6-7H,3-5H2,1-2H3,(H,14,18)(H,15,17,19)
• InChIKey: OWGBYAQPEUGTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-butyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-butyl-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.594447
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8507671
• LogD (pH = 7.4): 2.8505013
• Log P: 2.8507705
• 摩尔折射率: 87.5536 cm^3
• 极化性: 29.235209 Å^3
• 极化表面积: 88.0 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: 2
• Log P: 1.78
• LOG S: -2.85
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 5