2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide

• ChemBase编号: 790485
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1nncn1C(C)C)C)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H22N6O2/c1-9(2)21-8-16-19-13(21)7-20(5)14(22)6-12-10(3)17-11(4)18-15(12)23/h8-9H,6-7H2,1-5H3,(H,17,18,23)
• InChIKey: YCIWGPHSFHSVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 9.217179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4311403
• LogD (pH = 7.4): -1.4367613
• Log P: -1.4309474
• 摩尔折射率: 88.5826 cm^3
• 极化性: 32.350956 Å^3
• 极化表面积: 92.48 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: -0.31
• LOG S: -2.57
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 5