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

• ChemBase编号: 547057
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: n12c(=O)c(C(=O)N3C(C(=O)N4CCCC4)CNCC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1c[nH]c2n(c1=O)nc(c2)C)N1CCCC1
• InChI: InChI=1S/C17H22N6O3/c1-11-8-14-19-9-12(16(25)23(14)20-11)15(24)22-7-4-18-10-13(22)17(26)21-5-2-3-6-21/h8-9,13,18-19H,2-7,10H2,1H3
• InChIKey: RNNLMWQYXVQVCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.876533
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9067087
• LogD (pH = 7.4): -1.5015682
• Log P: -1.3351924
• 摩尔折射率: 94.8502 cm^3
• 极化性: 35.631184 Å^3
• 极化表面积: 99.57 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: 2
• Log P: -1.59
• LOG S: -1.76
• 极化表面积: 102.81 Å^2
• 可自由旋转的化学键: 2