3-amino-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 795244
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1(c(CN2CC(C(=O)O)(CC2)N)ccc1)c1ncccn1
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C14H17N5O2/c15-14(12(20)21)4-8-18(10-14)9-11-3-1-7-19(11)13-16-5-2-6-17-13/h1-3,5-7H,4,8-10,15H2,(H,20,21)
• InChIKey: OGWJFCGJBAWSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2993925
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.023855
• LogD (pH = 7.4): -1.9389368
• Log P: -1.936066
• Molar Refractivity: 87.4817 cm^3
• Polarizability: 29.758654 Å^3
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.65
• LOG S: -2.81
• Polar Surface Area: 97.27 Å^2
• Rotatable Bonds: 4