4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine

• ChemBase编号: 343931
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H26N6O/c1-15-18(13-23-19-5-8-24-27(15)19)21(28)25-10-6-17(7-11-25)20-22-9-12-26(20)14-16-3-2-4-16/h5,8-9,12-13,16-17H,2-4,6-7,10-11,14H2,1H3
• InChIKey: ZZDLNICRLZBUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidine
• 别名: 6-({4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-7-methylpyrazolo[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): 1.1932548
• LogD (pH = 7.4): 1.8431273
• Log P: 1.8736453
• 摩尔折射率: 118.4265 cm^3
• 极化性: 40.283463 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: 1.28
• LOG S: -3.05
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4