1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-2-carboxamide

• ChemBase编号: 458475
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(C(=O)N)CCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCCC1C(=O)N)CC
• InChI: InChI=1S/C18H26N6O2/c1-3-22(4-2)11-13-9-20-17-14(10-21-24(17)12-13)18(26)23-8-6-5-7-15(23)16(19)25/h9-10,12,15H,3-8,11H2,1-2H3,(H2,19,25)
• InChIKey: JNPFFCXZAIDERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-2-carboxamide
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-2-carboxamide
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.171083
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4852507
• LogD (pH = 7.4): -0.7248215
• Log P: 0.33934084
• 摩尔折射率: 110.4794 cm^3
• 极化性: 37.517925 Å^3
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -2.29
• LOG S: -1.17
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 6