1-{[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 420668
• Molecular Formular: C14H16N8O2
• Molecular Mass: 328.32924
• Monoisotopic Mass: 328.13962179
• SMILES: n1c(N2CC(Cn3nnc(c3)C(=O)O)CCC2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1CCCC(C1)Cn1nnc(c1)C(=O)O
• InChI: InChI=1S/C14H16N8O2/c15-4-10-5-17-14(18-12(10)16)21-3-1-2-9(6-21)7-22-8-11(13(23)24)19-20-22/h5,8-9H,1-3,6-7H2,(H,23,24)(H2,16,17,18)
• InChIKey: IVPRDGPBQLHTMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-{[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-{[1-(4-amino-5-cyanopyrimidin-2-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8768055
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.5640569
• LogD (pH = 7.4): -2.6083825
• Log P: 0.06962316
• Molar Refractivity: 98.2172 cm^3
• Polarizability: 30.913994 Å^3
• Polar Surface Area: 146.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.02
• LOG S: -3.58
• Polar Surface Area: 146.84 Å^2
• Rotatable Bonds: 4