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

• ChemBase编号: 319257
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1c(c(C(=O)NC(Cc2[nH]nc(c2)C)C)cnc1c1sccc1)O
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cnc(nc1O)c1cccs1
• InChI: InChI=1S/C16H17N5O2S/c1-9(6-11-7-10(2)20-21-11)18-15(22)12-8-17-14(19-16(12)23)13-4-3-5-24-13/h3-5,7-9H,6H2,1-2H3,(H,18,22)(H,20,21)(H,17,19,23)
• InChIKey: KEQPEHPZZSPTNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.676305
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6394348
• LogD (pH = 7.4): 2.6405232
• Log P: 2.6407633
• 摩尔折射率: 103.346 cm^3
• 极化性: 34.663708 Å^3
• 极化表面积: 103.79 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: 3
• Log P: 1.82
• LOG S: -3.26
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5