5-ethyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 831077
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n12c(nc(cc1NCC1(CCN(CC1)C)c1ccccc1)CC)ccn2
• Canonical SMILES: CCc1cc(NCC2(CCN(CC2)C)c2ccccc2)n2c(n1)ccn2
• InChI: InChI=1S/C21H27N5/c1-3-18-15-20(26-19(24-18)9-12-23-26)22-16-21(10-13-25(2)14-11-21)17-7-5-4-6-8-17/h4-9,12,15,22H,3,10-11,13-14,16H2,1-2H3
• InChIKey: GGZQTOSAKOCJBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-ethyl-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-ethyl-N-[(1-methyl-4-phenyl-4-piperidinyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2257053
• LogD (pH = 7.4): 1.288225
• Log P: 3.0461595
• 摩尔折射率: 117.2013 cm^3
• 极化性: 40.343494 Å^3
• 极化表面积: 45.46 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.84
• 极化表面积: 45.46 Å^2
• 可自由旋转的化学键: 5