2-amino-4-{[(2S)-2,3-dihydroxypropyl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 573922
• Molecular Formular: C12H14N4O4
• Molecular Mass: 278.26396
• Monoisotopic Mass: 278.10150495
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NC[C@H](O)CO
• Canonical SMILES: OC[C@H](CNc1nc(N)nc2c1cc(cc2)C(=O)O)O
• InChI: InChI=1S/C12H14N4O4/c13-12-15-9-2-1-6(11(19)20)3-8(9)10(16-12)14-4-7(18)5-17/h1-3,7,17-18H,4-5H2,(H,19,20)(H3,13,14,15,16)/t7-/m0/s1
• InChIKey: FJBHTKDZNQKMEA-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[(2S)-2,3-dihydroxypropyl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[(2S)-2,3-dihydroxypropyl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{[(2S)-2,3-dihydroxypropyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0998778
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -2.3819783
• LogD (pH = 7.4): -2.8879015
• Log P: -2.370647
• Molar Refractivity: 73.4652 cm^3
• Polarizability: 27.46846 Å^3
• Polar Surface Area: 141.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 5
• Log P: 0.92
• LOG S: -2.02
• Polar Surface Area: 141.59 Å^2
• Rotatable Bonds: 5