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

• ChemBase ID: 680006
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1139584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.0975347
• LogD (pH = 7.4): -2.541837
• Log P: -2.5580328
• Molar Refractivity: 88.6983 cm^3
• Polarizability: 29.825142 Å^3
• Polar Surface Area: 96.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.02
• LOG S: -3.36
• Polar Surface Area: 96.75 Å^2
• Rotatable Bonds: 3