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

• ChemBase编号: 587104
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n12c(nc(cc1N1CCC(C(c3ncccc3)O)CC1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCC(CC1)C(c1ccccn1)O)C
• InChI: InChI=1S/C19H23N5O/c1-13-12-18(24-17(21-13)11-14(2)22-24)23-9-6-15(7-10-23)19(25)16-5-3-4-8-20-16/h3-5,8,11-12,15,19,25H,6-7,9-10H2,1-2H3
• InChIKey: CKYGFIHLJOWSDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.642192
• LogD (pH = 7.4): 1.6912714
• Log P: 1.6919371
• 摩尔折射率: 106.8596 cm^3
• 极化性: 36.67833 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: 1.35
• LOG S: -1.51
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 3