2-(4-fluorophenoxymethyl)-4-hydroxy-N-(pyridin-4-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 647898
• 分子式: C18H15FN4O3
• 平均质量: 354.3351032
• 单一同位素质量: 354.11281858
• SMILES: c1(c(nc(nc1)COc1ccc(F)cc1)O)C(=O)NCc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NCc1ccncc1
• InChI: InChI=1S/C18H15FN4O3/c19-13-1-3-14(4-2-13)26-11-16-21-10-15(18(25)23-16)17(24)22-9-12-5-7-20-8-6-12/h1-8,10H,9,11H2,(H,22,24)(H,21,23,25)
• InChIKey: NHPVDEQOHDLWAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.567518
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.581486
• LogD (pH = 7.4): 2.690143
• Log P: 2.6920907
• 摩尔折射率: 92.2504 cm^3
• 极化性: 34.36696 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -1.99
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6