4-hydroxy-2-(phenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 393589
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C19H18N4O3/c24-18(21-10-8-14-5-4-9-20-11-14)16-12-22-17(23-19(16)25)13-26-15-6-2-1-3-7-15/h1-7,9,11-12H,8,10,13H2,(H,21,24)(H,22,23,25)
• InChIKey: SZMVJPNEIGXWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-(phenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-2-(phenoxymethyl)-N-[2-(pyridin-3-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-2-(phenoxymethyl)-N-(2-pyridin-3-ylethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.573166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7277813
• LogD (pH = 7.4): 2.8177993
• Log P: 2.8194196
• 摩尔折射率: 96.789 cm^3
• 极化性: 36.485218 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -1.79
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7