2-amino-4-{[(2R)-oxolan-2-ylmethyl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 746863
• Molecular Formular: C14H16N4O3
• Molecular Mass: 288.30184
• Monoisotopic Mass: 288.12224039
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NC[C@@H]1OCCC1
• Canonical SMILES: Nc1nc(NC[C@H]2CCCO2)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C14H16N4O3/c15-14-17-11-4-3-8(13(19)20)6-10(11)12(18-14)16-7-9-2-1-5-21-9/h3-4,6,9H,1-2,5,7H2,(H,19,20)(H3,15,16,17,18)/t9-/m1/s1
• InChIKey: GMWKJQAYYLIDNZ-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[(2R)-oxolan-2-ylmethyl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[(2R)-oxolan-2-ylmethyl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{[(2R)-tetrahydrofuran-2-ylmethyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0998814
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.642967
• LogD (pH = 7.4): -1.1484414
• Log P: -0.63165015
• Molar Refractivity: 79.4651 cm^3
• Polarizability: 29.83311 Å^3
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.44
• LOG S: -3.38
• Polar Surface Area: 110.36 Å^2
• Rotatable Bonds: 4