1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperidin-3-ol

• ChemBase编号: 494326
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(N2CC(O)CCC2)CC1)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)N2CCCC(C2)O)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H31N5O/c1-4-16-12-19(25-20(21-16)14(2)15(3)22-25)23-10-7-17(8-11-23)24-9-5-6-18(26)13-24/h12,17-18,26H,4-11,13H2,1-3H3
• InChIKey: IJPRPVPUYAUAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperidin-3-ol
• IUPAC传统名: 1-(1-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)piperidin-3-ol
• 别名: 1'-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885967
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.195386
• LogD (pH = 7.4): 0.23504137
• Log P: 2.1292737
• 摩尔折射率: 115.2612 cm^3
• 极化性: 39.752163 Å^3
• 极化表面积: 56.9 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: 1
• Log P: 2.42
• LOG S: -2.87
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 3