N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 670309
• 分子式: C17H13FN4O3
• 平均质量: 340.3085232
• 单一同位素质量: 340.09716852
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NC(c1ccc(cc1)F)c1ccncc1
• Canonical SMILES: Fc1ccc(cc1)C(c1ccncc1)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H13FN4O3/c18-12-3-1-10(2-4-12)15(11-5-7-19-8-6-11)22-16(24)13-9-14(23)21-17(25)20-13/h1-9,15H,(H,22,24)(H2,20,21,23,25)
• InChIKey: ISTHBMQLFSKDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-[(4-fluorophenyl)(pyridin-4-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.816978
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5163232
• LogD (pH = 7.4): 0.6051204
• Log P: 0.6228118
• 摩尔折射率: 86.9484 cm^3
• 极化性: 32.478245 Å^3
• 极化表面积: 100.19 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: 0.53
• LOG S: -0.83
• 极化表面积: 107.71 Å^2
• 可自由旋转的化学键: 4