4-hydroxy-N,2-dimethyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 704483
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(C(=O)N(Cc2cc(n[nH]2)c2sccc2)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C15H15N5O2S/c1-9-16-7-11(14(21)17-9)15(22)20(2)8-10-6-12(19-18-10)13-4-3-5-23-13/h3-7H,8H2,1-2H3,(H,18,19)(H,16,17,21)
• InChIKey: LRCNJPXRXUARFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.9307575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3927674
• LogD (pH = 7.4): 2.3926754
• Log P: 2.3928003
• 摩尔折射率: 88.3445 cm^3
• 极化性: 33.475506 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.14
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 4