N-tert-butyl-3-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamido]-2-methylbenzamide

• ChemBase编号: 548313
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C19H24N4O4/c1-12-13(17(26)22-19(2,3)4)6-5-7-14(12)20-15(24)8-10-23-11-9-16(25)21-18(23)27/h5-7,9,11H,8,10H2,1-4H3,(H,20,24)(H,22,26)(H,21,25,27)
• InChIKey: JWLJWOSCEJWOAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-3-[3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanamido]-2-methylbenzamide
• IUPAC传统名: N-tert-butyl-3-[3-(2,4-dioxo-3H-pyrimidin-1-yl)propanamido]-2-methylbenzamide
• 别名: N-(tert-butyl)-3-{[3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoyl]amino}-2-methylbenzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 113.06 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 0.01
• LOG S: -3.24

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.762001
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1593567
• LogD (pH = 7.4): 1.157519
• Log P: 1.1593804
• 摩尔折射率: 102.7492 cm^3
• 极化性: 37.883114 Å^3
• 极化表面积: 107.61 Å^2