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

• ChemBase编号: 457511
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(C(=O)N(Cc2cn(nc2)CC)C)c(nc(nc1)c1sccc1)O
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)c1cnc(nc1O)c1cccs1)C
• InChI: InChI=1S/C16H17N5O2S/c1-3-21-10-11(7-18-21)9-20(2)16(23)12-8-17-14(19-15(12)22)13-5-4-6-24-13/h4-8,10H,3,9H2,1-2H3,(H,17,19,22)
• InChIKey: DPDVPAIMVWOVGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.666803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7017376
• LogD (pH = 7.4): 2.7015865
• Log P: 2.7018158
• 摩尔折射率: 114.4541 cm^3
• 极化性: 34.660835 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 0.4
• LOG S: -2.05
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5