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

• ChemBase编号: 563255
• 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)N1CC(C(=O)N)CCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)C(=O)N)CC
• InChI: InChI=1S/C18H26N6O2/c1-3-22(4-2)10-13-8-20-17-15(9-21-24(17)11-13)18(26)23-7-5-6-14(12-23)16(19)25/h8-9,11,14H,3-7,10,12H2,1-2H3,(H2,19,25)
• InChIKey: OJHHVTSBCGMJRH-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-3-carboxamide
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carboxamide
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.430692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.796551
• LogD (pH = 7.4): -1.0361239
• Log P: 0.028053215
• 摩尔折射率: 110.7354 cm^3
• 极化性: 37.517933 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: -2.32
• LOG S: -1.14
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 6