6-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

• ChemBase编号: 725999
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c12c(cnn1cc(cn2)CN(Cc1cc(ncc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1ccnc(c1)C)Cc1cnc2n(c1)ncc2C(=O)O
• InChI: InChI=1S/C16H17N5O2/c1-11-5-12(3-4-17-11)8-20(2)9-13-6-18-15-14(16(22)23)7-19-21(15)10-13/h3-7,10H,8-9H2,1-2H3,(H,22,23)
• InChIKey: FJLGNSDBLQRGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• IUPAC传统名: 6-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
• 别名: 6-({methyl[(2-methylpyridin-4-yl)methyl]amino}methyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3554363
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.820354
• LogD (pH = 7.4): -2.0510025
• Log P: -1.8175942
• 摩尔折射率: 96.6197 cm^3
• 极化性: 32.248833 Å^3
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -0.02
• 极化表面积: 83.62 Å^2
• 可自由旋转的化学键: 5