N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 352295
• 分子式: C17H12F2N4O4
• 平均质量: 374.2983864
• 单一同位素质量: 374.08266132
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H12F2N4O4/c18-12-4-3-10(6-13(12)19)27-16-9(2-1-5-20-16)7-21-14(24)11-8-22-17(26)23-15(11)25/h1-6,8H,7H2,(H,21,24)(H2,22,23,25,26)
• InChIKey: SIFBGJAKZUPQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.974403
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0354259
• LogD (pH = 7.4): 1.0243468
• Log P: 1.0356349
• 摩尔折射率: 88.2053 cm^3
• 极化性: 33.05827 Å^3
• 极化表面积: 109.42 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: 3
• Log P: 0.62
• LOG S: -2.46
• 极化表面积: 116.94 Å^2
• 可自由旋转的化学键: 5