N-[4-methyl-2-(pyrimidin-5-yl)phenyl]propanamide

• ChemBase编号: 545197
• 分子式: C14H15N3O
• 平均质量: 241.2884
• 单一同位素质量: 241.12151212
• SMILES: c1(c(NC(=O)CC)ccc(c1)C)c1cncnc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1c1cncnc1)C
• InChI: InChI=1S/C14H15N3O/c1-3-14(18)17-13-5-4-10(2)6-12(13)11-7-15-9-16-8-11/h4-9H,3H2,1-2H3,(H,17,18)
• InChIKey: NXSKRFXQBDOLKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-methyl-2-(pyrimidin-5-yl)phenyl]propanamide
• IUPAC传统名: N-[4-methyl-2-(pyrimidin-5-yl)phenyl]propanamide
• 别名: N-(4-methyl-2-pyrimidin-5-ylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.628657
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.148609
• LogD (pH = 7.4): 2.148628
• Log P: 2.1486285
• 摩尔折射率: 72.3896 cm^3
• 极化性: 27.99489 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.82
• LOG S: -1.66
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 3