4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine-1-carboxamide

• ChemBase编号: 317134
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCN(C(=O)N)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCN(CC1)C(=O)N)CC
• InChI: InChI=1S/C17H25N7O2/c1-3-21(4-2)11-13-9-19-15-14(10-20-24(15)12-13)16(25)22-5-7-23(8-6-22)17(18)26/h9-10,12H,3-8,11H2,1-2H3,(H2,18,26)
• InChIKey: KLWVKVZXIRBFNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine-1-carboxamide
• IUPAC传统名: 4-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperazine-1-carboxamide
• 别名: 4-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.920233
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.478158
• LogD (pH = 7.4): -1.7177308
• Log P: -0.6535539
• 摩尔折射率: 109.6833 cm^3
• 极化性: 36.83501 Å^3
• 极化表面积: 100.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -3.36
• LOG S: -0.26
• 极化表面积: 100.07 Å^2
• 可自由旋转的化学键: 5