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

• ChemBase编号: 852924
• 分子式: C17H13FN4O4
• 平均质量: 356.3079232
• 单一同位素质量: 356.09208314
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H13FN4O4/c18-12-5-1-2-6-13(12)26-16-10(4-3-7-19-16)8-20-14(23)11-9-21-17(25)22-15(11)24/h1-7,9H,8H2,(H,20,23)(H2,21,22,24,25)
• InChIKey: IYRBYZCUBQKSKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.974614
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8927343
• LogD (pH = 7.4): 0.8816499
• Log P: 0.8929329
• 摩尔折射率: 87.9889 cm^3
• 极化性: 33.26879 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: 0.25
• LOG S: -3.32
• 极化表面积: 116.94 Å^2
• 可自由旋转的化学键: 5