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

• ChemBase编号: 564039
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1C(C(=O)NC2CC2)CNCC1)C
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1cc(C)n2c(n1)cc(n2)C)NC1CC1
• InChI: InChI=1S/C17H22N6O2/c1-10-7-15-20-13(8-11(2)23(15)21-10)17(25)22-6-5-18-9-14(22)16(24)19-12-3-4-12/h7-8,12,14,18H,3-6,9H2,1-2H3,(H,19,24)
• InChIKey: WMTCIGJZWWYWIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.815536 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
• Acid pKa: 14.664365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8679143
• LogD (pH = 7.4): -0.46227482
• Log P: -0.29594392
• 摩尔折射率: 102.53 cm^3

Provided by Chembridge

• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -1.4
• LOG S: -1.81