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

• ChemBase编号: 415341
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(CC1)(c1cnccc1)O)CC
• Canonical SMILES: CCc1cc(N2CCC(CC2)(O)c2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H25N5O/c1-4-17-12-18(25-19(22-17)14(2)15(3)23-25)24-10-7-20(26,8-11-24)16-6-5-9-21-13-16/h5-6,9,12-13,26H,4,7-8,10-11H2,1-3H3
• InChIKey: YVJZQUPQJHOOIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0208378
• LogD (pH = 7.4): 2.0748885
• Log P: 2.075634
• 摩尔折射率: 112.3762 cm^3
• 极化性: 38.436306 Å^3
• 极化表面积: 66.55 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: 2.18
• LOG S: -3.62
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3