N-{2-methoxy-4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]phenyl}-3-methylbutanamide

• ChemBase编号: 363708
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)Nc1cc(c(NC(=O)CC(C)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)Cn1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O5/c1-11(2)7-16(24)21-14-6-5-13(8-15(14)28-4)20-17(25)10-23-9-12(3)18(26)22-19(23)27/h5-6,8-9,11H,7,10H2,1-4H3,(H,20,25)(H,21,24)(H,22,26,27)
• InChIKey: UEJPWENVFUIPJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methoxy-4-[2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamido]phenyl}-3-methylbutanamide
• IUPAC传统名: N-{2-methoxy-4-[2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamido]phenyl}-3-methylbutanamide
• 别名: N-(2-methoxy-4-{[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]amino}phenyl)-3-methylbutanamide

理论计算性质

JChem

• Acid pKa: 9.997552
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1883699
• LogD (pH = 7.4): 1.1873003
• Log P: 1.1883835
• 摩尔折射率: 104.6877 cm^3
• 极化性: 38.86822 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.62
• LOG S: -2.56
• 极化表面积: 122.29 Å^2
• 可自由旋转的化学键: 7