1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine

• ChemBase编号: 795504
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12n(ncc1CN1CC(c3n(ccn3)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H24N6/c1-13-9-14(2)24-18(21-13)16(10-20-24)12-23-7-4-5-15(11-23)17-19-6-8-22(17)3/h6,8-10,15H,4-5,7,11-12H2,1-3H3
• InChIKey: GKJHWLNVZCBNAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(1-methylimidazol-2-yl)piperidine
• 别名: 5,7-dimethyl-3-{[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}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): -1.5639898
• LogD (pH = 7.4): 0.5323628
• Log P: 1.5791813
• 摩尔折射率: 105.9919 cm^3
• 极化性: 35.846848 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.01
• LOG S: -1.42
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 3