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

• ChemBase ID: 635698
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(CC1CCN(CC1)CCO)C
• Canonical SMILES: OCCN1CCC(CC1)CN(c1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C18H25N5O3/c1-22(11-12-4-6-23(7-5-12)8-9-24)16-14-10-13(17(25)26)2-3-15(14)20-18(19)21-16/h2-3,10,12,24H,4-9,11H2,1H3,(H,25,26)(H2,19,20,21)
• InChIKey: DJYQUVMVDDTKOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0759592
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -2.5485196
• LogD (pH = 7.4): -1.4014382
• Log P: -1.3487281
• Molar Refractivity: 102.0066 cm^3
• Polarizability: 38.640427 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.23
• LOG S: -1.62
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6