2,6-dimethyl-5-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 492339
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN1C(=O)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C15H20N6O2/c1-8-11(15(23)18-9(2)16-8)7-13(22)21-6-4-5-12(21)14-17-10(3)19-20-14/h12H,4-7H2,1-3H3,(H,16,18,23)(H,17,19,20)
• InChIKey: MLBOMTHBJXJIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-[2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-2-oxoethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-[2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]-2-oxoethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.282387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.2616012
• LogD (pH = 7.4): -0.31305104
• Log P: -0.26085302
• 摩尔折射率: 86.1197 cm^3
• 极化性: 31.629282 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.75
• LOG S: -2.18
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 3