6-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-oxo-4-(thiophen-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 618753
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: C1(=C(NC(=O)NC1c1sccc1)C)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: O=C1NC(=C(C(N1)c1cccs1)C(=O)NCc1cnc(cn1)C)C
• InChI: InChI=1S/C16H17N5O2S/c1-9-6-18-11(7-17-9)8-19-15(22)13-10(2)20-16(23)21-14(13)12-4-3-5-24-12/h3-7,14H,8H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: DNYQAUFIJDXXEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.428139
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.66416335
• LogD (pH = 7.4): -0.66415167
• Log P: -0.66414785
• 摩尔折射率: 89.8931 cm^3
• 极化性: 34.08147 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4