1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 386126
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c12n(ncc1CN1CCC(n3cncc3)(C(=O)O)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(CC1)(C(=O)O)n1ccnc1
• InChI: InChI=1S/C18H22N6O2/c1-13-9-14(2)24-16(21-13)15(10-20-24)11-22-6-3-18(4-7-22,17(25)26)23-8-5-19-12-23/h5,8-10,12H,3-4,6-7,11H2,1-2H3,(H,25,26)
• InChIKey: TZUNKHWYTOOGGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8173387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.387431
• LogD (pH = 7.4): -1.7341257
• Log P: -1.7526951
• 摩尔折射率: 107.5544 cm^3
• 极化性: 36.550377 Å^3
• 极化表面积: 88.55 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: 1
• Log P: 0.54
• LOG S: -4.32
• 极化表面积: 88.55 Å^2
• 可自由旋转的化学键: 4