1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

• ChemBase编号: 504445
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: n12c(cc(nc1ccn2)CC)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCc1cc(N2CCC(CC2)Cn2ccnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C18H24N6/c1-3-16-12-18(24-17(21-16)4-7-20-24)22-9-5-15(6-10-22)13-23-11-8-19-14(23)2/h4,7-8,11-12,15H,3,5-6,9-10,13H2,1-2H3
• InChIKey: KZLAXNACDAKNJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 5-ethyl-7-{4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}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): 1.1682613
• LogD (pH = 7.4): 1.9366723
• Log P: 2.1809676
• 摩尔折射率: 105.3051 cm^3
• 极化性: 35.53865 Å^3
• 极化表面积: 51.25 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: 3
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.15
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 4