2-(pyrrolidine-1-carbonyl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine

• ChemBase编号: 763334
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: c12c(C(=O)N3C(C(=O)N4CCCC4)CNCC3)c(nn1c(cc(n2)C)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(c(n2)C)C(=O)N1CCNCC1C(=O)N1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-12-10-13(2)25-17(21-12)16(14(3)22-25)19(27)24-9-6-20-11-15(24)18(26)23-7-4-5-8-23/h10,15,20H,4-9,11H2,1-3H3
• InChIKey: XRXHSEBMIXYTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidine-1-carbonyl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine
• IUPAC传统名: 2-(pyrrolidine-1-carbonyl)-1-{2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine
• 别名: 2,5,7-trimethyl-3-{[2-(1-pyrrolidinylcarbonyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 16.838982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9580842
• LogD (pH = 7.4): -0.5527558
• Log P: -0.38651508
• 摩尔折射率: 112.72 cm^3
• 极化性: 38.408203 Å^3
• 极化表面积: 82.84 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: -1.27
• LOG S: -2.13
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 2