4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 816786
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H24N6O/c27-20(17-13-18-21-7-2-9-26(18)23-17)24-10-5-16(6-11-24)19-22-8-12-25(19)14-15-3-1-4-15/h2,7-9,12-13,15-16H,1,3-6,10-11,14H2
• InChIKey: DKZLBFMMZHCSGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3795818
• LogD (pH = 7.4): 2.0294168
• Log P: 2.0599344
• 摩尔折射率: 112.9048 cm^3
• 极化性: 38.528328 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.13
• LOG S: -3.28
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4