2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 483458
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n12c(nc(n2)C)[nH]cc(c1=O)C(=O)N1CCC(C(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)nc(n2)C)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H22N6O3/c1-11-19-17-18-10-13(16(26)23(17)20-11)15(25)22-8-4-12(5-9-22)14(24)21-6-2-3-7-21/h10,12H,2-9H2,1H3,(H,18,19,20)
• InChIKey: OBFGSGNNVJYQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-methyl-6-[4-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-methyl-6-{[4-(1-pyrrolidinylcarbonyl)-1-piperidinyl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.970897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3127024
• LogD (pH = 7.4): 0.3115953
• Log P: 0.31271982
• 摩尔折射率: 96.0738 cm^3
• 极化性: 35.095455 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.4
• 极化表面积: 103.67 Å^2
• 可自由旋转的化学键: 2