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

• ChemBase编号: 593707
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: C1(=C(NC(=O)NC1C)C)C(=O)NCc1sc(cc1)c1ncccc1
• Canonical SMILES: O=C1NC(C)C(=C(N1)C)C(=O)NCc1ccc(s1)c1ccccn1
• InChI: InChI=1S/C17H18N4O2S/c1-10-15(11(2)21-17(23)20-10)16(22)19-9-12-6-7-14(24-12)13-5-3-4-8-18-13/h3-8,10H,9H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: SDOPBKIEVZKOGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.701692
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0000486
• LogD (pH = 7.4): 1.0027624
• Log P: 1.0027992
• 摩尔折射率: 92.665 cm^3
• 极化性: 36.360394 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 1.81
• LOG S: -3.24
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 4