6-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 424713
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c12c(cnn1cc(cn2)CN1CCC(O)(CCC1)C)C(=O)O
• Canonical SMILES: OC(=O)c1cnn2c1ncc(c2)CN1CCCC(CC1)(C)O
• InChI: InChI=1S/C15H20N4O3/c1-15(22)3-2-5-18(6-4-15)9-11-7-16-13-12(14(20)21)8-17-19(13)10-11/h7-8,10,22H,2-6,9H2,1H3,(H,20,21)
• InChIKey: IBEWDJNOPKUJPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-[(4-hydroxy-4-methylazepan-1-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.39207
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3631053
• LogD (pH = 7.4): -2.3995657
• Log P: -2.3623405
• 摩尔折射率: 92.5796 cm^3
• 极化性: 30.920685 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 2
• Log P: -1.08
• LOG S: -0.5
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 3