2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 512098
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: O=C(NC(C(=O)Nc1ccc(cc1C)F)C)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C19H23FN4O3/c1-11-9-15(20)5-6-16(11)23-18(26)14(4)22-17(25)7-8-24-13(3)10-12(2)21-19(24)27/h5-6,9-10,14H,7-8H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: AJBFKVCZJSJKBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamido]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamido]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 2-{[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]amino}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.06948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3043193
• LogD (pH = 7.4): 1.3043114
• Log P: 1.3043197
• 摩尔折射率: 101.8874 cm^3
• 极化性: 37.295322 Å^3
• 极化表面积: 90.87 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: 1.24
• LOG S: -2.99
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6