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

• ChemBase编号: 332319
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(nc(nc1)C)C)C(=O)NCCC(=O)Nc1c(ccc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CCNC(=O)c1cnc(nc1C)C
• InChI: InChI=1S/C18H22N4O2/c1-11-5-6-12(2)16(9-11)22-17(23)7-8-19-18(24)15-10-20-14(4)21-13(15)3/h5-6,9-10H,7-8H2,1-4H3,(H,19,24)(H,22,23)
• InChIKey: FNBNQXTXJMLTJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.525585
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9731802
• LogD (pH = 7.4): 1.9734368
• Log P: 1.9734404
• 摩尔折射率: 95.057 cm^3
• 极化性: 34.757984 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.02
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5