2-amino-4-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)quinazoline-6-carboxylic acid

• ChemBase ID: 692018
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@@H]1CNc1nc(N)nc2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c17-16-19-12-6-5-9(15(22)23)7-11(12)14(20-16)18-8-10-3-1-2-4-13(10)21/h5-7,10,13,21H,1-4,8H2,(H,22,23)(H3,17,18,19,20)/t10-,13-/m1/s1
• InChIKey: NTEMIGGVBWHTHG-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-({[(1R,2R)-2-hydroxycyclohexyl]methyl}amino)quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-({[(1R*,2R*)-2-hydroxycyclohexyl]methyl}amino)quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1000013
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -0.29284993
• LogD (pH = 7.4): -0.78620434
• Log P: -0.28191838
• Molar Refractivity: 88.5261 cm^3
• Polarizability: 33.435467 Å^3
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 3.07
• LOG S: -4.13
• Polar Surface Area: 121.36 Å^2
• Rotatable Bonds: 4