4-hydroxy-N-(2-phenoxyethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 844749
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(c(C(=O)NCCOc2ccccc2)cnc1c1ccncc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccncc1)NCCOc1ccccc1
• InChI: InChI=1S/C18H16N4O3/c23-17(20-10-11-25-14-4-2-1-3-5-14)15-12-21-16(22-18(15)24)13-6-8-19-9-7-13/h1-9,12H,10-11H2,(H,20,23)(H,21,22,24)
• InChIKey: MBSGGIYRISVLJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-phenoxyethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-phenoxyethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-phenoxyethyl)-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.780507
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7714458
• LogD (pH = 7.4): 2.7729259
• Log P: 2.7731225
• 摩尔折射率: 102.7982 cm^3
• 极化性: 35.326004 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: 1.95
• LOG S: -3.32
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 6