N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 418957
• 分子式: C14H20N6O3
• 平均质量: 320.347
• 单一同位素质量: 320.15968853
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: CC(n1cnnc1CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C)C
• InChI: InChI=1S/C14H20N6O3/c1-9(2)20-8-15-17-11(20)6-18(4)12(21)7-19-5-10(3)13(22)16-14(19)23/h5,8-9H,6-7H2,1-4H3,(H,16,22,23)
• InChIKey: YDKIVMLRMQZFHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydro-1(2H)-pyrimidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4020206
• LogD (pH = 7.4): -1.4029697
• Log P: -1.4018947
• 摩尔折射率: 84.098 cm^3
• 极化性: 31.058908 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -2.19
• 极化表面积: 105.88 Å^2
• 可自由旋转的化学键: 5