3-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(2-methoxyphenyl)propanamide

• ChemBase编号: 746702
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(C(=O)NCCC(=O)Nc2c(OC)cccc2)cc(nc1C)C
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H20N4O3/c1-11-10-14(20-12(2)19-11)17(23)18-9-8-16(22)21-13-6-4-5-7-15(13)24-3/h4-7,10H,8-9H2,1-3H3,(H,18,23)(H,21,22)
• InChIKey: KEGIOXOOMCNTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(2-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(2,6-dimethylpyrimidin-4-yl)formamido]-N-(2-methoxyphenyl)propanamide
• 别名: N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}-2,6-dimethylpyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.442877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1647397
• LogD (pH = 7.4): 1.1648504
• Log P: 1.1648556
• 摩尔折射率: 91.0658 cm^3
• 极化性: 33.775314 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 1.49
• LOG S: -2.87
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6