2-(4-fluorophenoxymethyl)-4-hydroxy-N-[1-(pyrimidin-4-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 609142
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: c1(C(=O)NC(c2ncncc2)C)c(nc(nc1)COc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ncc(c(n1)O)C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C18H16FN5O3/c1-11(15-6-7-20-10-22-15)23-17(25)14-8-21-16(24-18(14)26)9-27-13-4-2-12(19)3-5-13/h2-8,10-11H,9H2,1H3,(H,23,25)(H,21,24,26)
• InChIKey: FFSSFGSVWSSMCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.563886
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.595711
• LogD (pH = 7.4): 2.5954478
• Log P: 2.595737
• 摩尔折射率: 95.0433 cm^3
• 极化性: 35.351025 Å^3
• 极化表面积: 110.12 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: 7
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.78
• 极化表面积: 110.12 Å^2
• 可自由旋转的化学键: 6