4-(5-methylpyridin-2-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-ol

• ChemBase编号: 430263
• 分子式: C24H25N5O
• 平均质量: 399.4882
• 单一同位素质量: 399.20591045
• SMILES: c12c(cnn1cc(cn2)CN1CCC(c2ncc(cc2)C)(CC1)O)c1ccccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C24H25N5O/c1-18-7-8-22(25-13-18)24(30)9-11-28(12-10-24)16-19-14-26-23-21(15-27-29(23)17-19)20-5-3-2-4-6-20/h2-8,13-15,17,30H,9-12,16H2,1H3
• InChIKey: GLRBYGUVXJJMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7079198
• LogD (pH = 7.4): 2.4193387
• Log P: 2.8894954
• 摩尔折射率: 128.1913 cm^3
• 极化性: 46.288242 Å^3
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -1.35
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 4