N-(2,4-dimethylphenyl)-3-[(2-ethylpyrimidin-5-yl)formamido]propanamide

• ChemBase编号: 570147
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)NCCC(=O)Nc2c(cc(cc2)C)C)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-4-16-20-10-14(11-21-16)18(24)19-8-7-17(23)22-15-6-5-12(2)9-13(15)3/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,24)(H,22,23)
• InChIKey: SERCUFXWZGLKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-[(2-ethylpyrimidin-5-yl)formamido]propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[(2-ethylpyrimidin-5-yl)formamido]propanamide
• 别名: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-2-ethylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.182086
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.42167
• LogD (pH = 7.4): 2.4216816
• Log P: 2.4216824
• 摩尔折射率: 95.0924 cm^3
• 极化性: 34.833927 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.32
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6