4,6-dimethyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 321727
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C15H17N5O2S/c1-8-12(9(2)19-15(22)18-8)14(21)16-6-10-7-17-20-13(10)11-4-3-5-23-11/h3-5,7-8H,6H2,1-2H3,(H,16,21)(H,17,20)(H2,18,19,22)
• InChIKey: HGMSSDHOCLEZBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: 4,6-dimethyl-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-3,4-dihydro-1H-pyrimidine-5-carboxamide
• 别名: 4,6-dimethyl-2-oxo-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.66753
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 0.39219165
• LogD (pH = 7.4): 0.39221373
• Log P: 0.39221615
• 摩尔折射率: 88.7252 cm^3
• 极化性: 34.087513 Å^3
• 极化表面积: 98.91 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: 3
• 质子供体: 4
• Log P: 1.41
• LOG S: -2.82
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 4