2-(4-fluorophenoxymethyl)-4-hydroxy-N-(1-phenylcyclopropyl)pyrimidine-5-carboxamide

• ChemBase编号: 701886
• 分子式: C21H18FN3O3
• 平均质量: 379.3843232
• 单一同位素质量: 379.13321967
• SMILES: C1(NC(=O)c2c(nc(nc2)COc2ccc(F)cc2)O)(CC1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NC1(CC1)c1ccccc1
• InChI: InChI=1S/C21H18FN3O3/c22-15-6-8-16(9-7-15)28-13-18-23-12-17(19(26)24-18)20(27)25-21(10-11-21)14-4-2-1-3-5-14/h1-9,12H,10-11,13H2,(H,25,27)(H,23,24,26)
• InChIKey: VRUFKLSABCJYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
• IUPAC传统名: 2-(4-fluorophenoxymethyl)-4-hydroxy-N-(1-phenylcyclopropyl)pyrimidine-5-carboxamide
• 别名: 2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-(1-phenylcyclopropyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.568773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.166795
• LogD (pH = 7.4): 4.1665125
• Log P: 4.166798
• 摩尔折射率: 101.5081 cm^3
• 极化性: 38.17547 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.66
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6