3-amino-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 680006
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12n(ncc1CN1CC(C(=O)O)(CC1)N)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C14H19N5O2/c1-9-5-10(2)19-12(17-9)11(6-16-19)7-18-4-3-14(15,8-18)13(20)21/h5-6H,3-4,7-8,15H2,1-2H3,(H,20,21)
• InChIKey: ZEZXVNZXYORJDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1139584
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0975347
• LogD (pH = 7.4): -2.541837
• Log P: -2.5580328
• 摩尔折射率: 88.6983 cm^3
• 极化性: 29.825142 Å^3
• 极化表面积: 96.75 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: -0.02
• LOG S: -3.36
• 极化表面积: 96.75 Å^2
• 可自由旋转的化学键: 3