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

• ChemBase编号: 772356
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(nc(c1)C(=O)N1CC(c3n(ccn3)C)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)24-16(20-12)10-15(21-24)18(25)23-7-4-5-14(11-23)17-19-6-8-22(17)3/h6,8-10,14H,4-5,7,11H2,1-3H3
• InChIKey: LKPCYMPDCYNSGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(1-methyl-1H-imidazol-2-yl)piperidine
• IUPAC传统名: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-(1-methylimidazol-2-yl)piperidine
• 别名: 5,7-dimethyl-2-{[3-(1-methyl-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): 0.63924116
• LogD (pH = 7.4): 1.2908428
• Log P: 1.3216273
• 摩尔折射率: 105.949 cm^3
• 极化性: 35.423527 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -2.67
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2