1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 816393
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(c2n(nc1)cc(cn2)CCO)C(=O)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H23N5O3/c1-14-2-3-17(21-10-14)20(28)5-7-24(8-6-20)19(27)16-12-23-25-13-15(4-9-26)11-22-18(16)25/h2-3,10-13,26,28H,4-9H2,1H3
• InChIKey: NXEMMXHCAWIXTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.395528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0015839607
• LogD (pH = 7.4): 0.11844372
• Log P: 0.120177194
• 摩尔折射率: 114.9551 cm^3
• 极化性: 39.050316 Å^3
• 极化表面积: 103.85 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: 6
• 质子供体: 2
• Log P: -2.79
• LOG S: -0.91
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4