3-(1-methyl-1H-imidazole-2-carbonyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase编号: 824326
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: n12c(N3CC(C(=O)c4n(ccn4)C)CCC3)cc(nc1ccn2)C
• Canonical SMILES: Cc1nc2ccnn2c(c1)N1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C17H20N6O/c1-12-10-15(23-14(20-12)5-6-19-23)22-8-3-4-13(11-22)16(24)17-18-7-9-21(17)2/h5-7,9-10,13H,3-4,8,11H2,1-2H3
• InChIKey: YSFRQIGLSJBOIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 15.5674925
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4315816
• LogD (pH = 7.4): 1.4474785
• Log P: 1.4476857
• 摩尔折射率: 101.4207 cm^3
• 极化性: 33.85668 Å^3
• 极化表面积: 68.32 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: 0.78
• LOG S: -2.23
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 3