2-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 509332
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n12c(cc(nc1ccn2)C)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C18H26N6O/c1-15-13-17(24-16(20-15)5-6-19-24)22-11-9-21(10-12-22)14-18(25)23-7-3-2-4-8-23/h5-6,13H,2-4,7-12,14H2,1H3
• InChIKey: YFHCNIVIIXOFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• 别名: 5-methyl-7-{4-[2-oxo-2-(1-piperidinyl)ethyl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15017289
• LogD (pH = 7.4): 0.7564547
• Log P: 0.7975562
• 摩尔折射率: 107.9393 cm^3
• 极化性: 36.828407 Å^3
• 极化表面积: 56.98 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: 1.73
• LOG S: -3.17
• 极化表面积: 56.98 Å^2
• 可自由旋转的化学键: 3