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

• ChemBase编号: 824792
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c12n(ncc1CN1CCC(c3ncc(cc3)C)(CC1)O)c(cc(n2)C)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C20H25N5O/c1-14-4-5-18(21-11-14)20(26)6-8-24(9-7-20)13-17-12-22-25-16(3)10-15(2)23-19(17)25/h4-5,10-12,26H,6-9,13H2,1-3H3
• InChIKey: OBKLIQKDVAQPSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.399261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5153994
• LogD (pH = 7.4): 1.1653558
• Log P: 1.5732015
• 摩尔折射率: 112.7963 cm^3
• 极化性: 38.831245 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: 5
• 质子供体: 1
• Log P: 0.22
• LOG S: -0.94
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3