4-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine

• ChemBase编号: 677981
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n12c(nc(cc1N1CCC(CC1)c1ccncc1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)c1ccncc1)C
• InChI: InChI=1S/C18H21N5/c1-13-12-18(23-17(20-13)11-14(2)21-23)22-9-5-16(6-10-22)15-3-7-19-8-4-15/h3-4,7-8,11-12,16H,5-6,9-10H2,1-2H3
• InChIKey: WLSMGQBPYZRHCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine
• IUPAC传统名: 4-(1-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)pyridine
• 别名: 2,5-dimethyl-7-(4-pyridin-4-ylpiperidin-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): 1.8780459
• LogD (pH = 7.4): 2.1608317
• Log P: 2.1665647
• 摩尔折射率: 101.2672 cm^3
• 极化性: 34.140835 Å^3
• 极化表面积: 46.32 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: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.26
• 极化表面积: 46.32 Å^2
• 可自由旋转的化学键: 2