3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(pyridin-4-yl)propyl]propanamide

• ChemBase编号: 542855
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(c(c(n1)C)CCC(=O)NCCCc1ccncc1)C)O
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCCCc1ccncc1
• InChI: InChI=1S/C17H22N4O2/c1-12-15(13(2)21-17(23)20-12)5-6-16(22)19-9-3-4-14-7-10-18-11-8-14/h7-8,10-11H,3-6,9H2,1-2H3,(H,19,22)(H,20,21,23)
• InChIKey: JHQAAMHTUBQKQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(pyridin-4-yl)propyl]propanamide
• IUPAC传统名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[3-(pyridin-4-yl)propyl]propanamide
• 别名: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-(3-pyridin-4-ylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.358413
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3100704
• LogD (pH = 7.4): 1.4250336
• Log P: 1.4267775
• 摩尔折射率: 88.2714 cm^3
• 极化性: 33.635998 Å^3
• 极化表面积: 88.0 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -0.78
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7