2-amino-4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)quinazoline-6-carboxylic acid

• ChemBase ID: 638836
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C17H23N5O3/c18-17-20-14-5-4-11(16(24)25)9-13(14)15(21-17)19-6-8-22-7-2-1-3-12(22)10-23/h4-5,9,12,23H,1-3,6-8,10H2,(H,24,25)(H3,18,19,20,21)
• InChIKey: JQJHLRISSREEAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-({2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}amino)quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0015147
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.6283596
• LogD (pH = 7.4): -1.5581063
• Log P: -1.5527276
• Molar Refractivity: 97.334 cm^3
• Polarizability: 36.802143 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.55
• LOG S: -2.19
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 6