5-methyl-5-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 640319
• 分子式: C16H19N7O3
• 平均质量: 357.36716
• 单一同位素质量: 357.1549375
• SMILES: c1(n2c(nn1)nc(cc2)C)C(=O)N1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: O=C(c1nnc2n1ccc(n2)C)N1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C16H19N7O3/c1-9-3-8-23-11(20-21-14(23)17-9)12(24)22-6-4-10(5-7-22)16(2)13(25)18-15(26)19-16/h3,8,10H,4-7H2,1-2H3,(H2,18,19,25,26)
• InChIKey: HSEDCUWWMIKFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(1-{7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-{1-[(7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.157874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8545201
• LogD (pH = 7.4): -1.8552593
• Log P: -1.8545102
• 摩尔折射率: 93.732 cm^3
• 极化性: 33.846012 Å^3
• 极化表面积: 121.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.11
• LOG S: -2.17
• 极化表面积: 121.59 Å^2
• 可自由旋转的化学键: 2