(2S,4R)-4-(dimethylamino)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 329720
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c1(c2n(nc1)cccn2)CN1[C@@H](C[C@H](C1)N(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1cnn2c1nccc2)N(C)C
• InChI: InChI=1S/C14H19N5O2/c1-17(2)11-6-12(14(20)21)18(9-11)8-10-7-16-19-5-3-4-15-13(10)19/h3-5,7,11-12H,6,8-9H2,1-2H3,(H,20,21)/t11-,12+/m1/s1
• InChIKey: JFIOBUGKWRKCAC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2682121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6588042
• LogD (pH = 7.4): -2.4842737
• Log P: -2.4871798
• 摩尔折射率: 88.7319 cm^3
• 极化性: 29.97674 Å^3
• 极化表面积: 73.97 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: 0.59
• LOG S: -3.88
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4