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

• ChemBase编号: 631247
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(C#N)CCC1
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cnn2c1ncc(c2)CN(CC)CC
• InChI: InChI=1S/C18H24N6O/c1-3-22(4-2)11-15-9-20-17-16(10-21-24(17)13-15)18(25)23-7-5-6-14(8-19)12-23/h9-10,13-14H,3-7,11-12H2,1-2H3
• InChIKey: CYDKNPGECGVCIX-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-carbonitrile
• IUPAC传统名: 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-3-carbonitrile
• 别名: 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidine-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9316595
• LogD (pH = 7.4): -0.17123239
• Log P: 0.8929447
• 摩尔折射率: 107.8925 cm^3
• 极化性: 36.135933 Å^3
• 极化表面积: 77.53 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: 0
• Log P: -1.54
• LOG S: -1.94
• 极化表面积: 77.53 Å^2
• 可自由旋转的化学键: 5