N-cyclopropyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide

• ChemBase编号: 849094
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nn2c(c1)nc(cc2C)C)C(=O)N1C(C(=O)NC2CC2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1nn2c(c1)nc(cc2C)C)NC1CC1
• InChI: InChI=1S/C17H22N6O2/c1-10-7-11(2)23-15(19-10)8-13(21-23)17(25)22-6-5-18-9-14(22)16(24)20-12-3-4-12/h7-8,12,14,18H,3-6,9H2,1-2H3,(H,20,24)
• InChIKey: WPBVUYJPURBLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}piperazine-2-carboxamide
• 别名: N-cyclopropyl-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.689396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8677298
• LogD (pH = 7.4): -0.4622723
• Log P: -0.29594392
• 摩尔折射率: 102.53 cm^3
• 极化性: 34.81892 Å^3
• 极化表面积: 91.63 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: -1.82
• LOG S: -1.45
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 3