4-hydroxy-2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide

• ChemBase编号: 465273
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(C(=O)NC(Cc2cscc2)C)c(nc(nc1)C)O
• Canonical SMILES: CC(NC(=O)c1cnc(nc1O)C)Cc1cscc1
• InChI: InChI=1S/C13H15N3O2S/c1-8(5-10-3-4-19-7-10)15-12(17)11-6-14-9(2)16-13(11)18/h3-4,6-8H,5H2,1-2H3,(H,15,17)(H,14,16,18)
• InChIKey: OGZPQICOXNAKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-methyl-N-[1-(thiophen-3-yl)propan-2-yl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-methyl-N-[1-methyl-2-(3-thienyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.947829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.713037
• LogD (pH = 7.4): 2.712923
• Log P: 2.7130425
• 摩尔折射率: 74.5084 cm^3
• 极化性: 27.571424 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.47
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4