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

• ChemBase编号: 621448
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c12c(cnn1cc(cn2)CN(CCc1cn(nc1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1cnc2n(c1)ncc2C(=O)O)CCc1cnn(c1)C
• InChI: InChI=1S/C15H18N6O2/c1-19(4-3-11-6-17-20(2)9-11)8-12-5-16-14-13(15(22)23)7-18-21(14)10-12/h5-7,9-10H,3-4,8H2,1-2H3,(H,22,23)
• InChIKey: LJHMPXGAPVMLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.440958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0378869
• LogD (pH = 7.4): -2.0818877
• Log P: -2.0371387
• 摩尔折射率: 107.8435 cm^3
• 极化性: 31.747707 Å^3
• 极化表面积: 88.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.98
• 极化表面积: 88.55 Å^2