2-amino-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}quinazoline-6-carboxylic acid

• ChemBase ID: 763025
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c2c(nc(n1)N)ccc(c2)C(=O)O)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C18H22N6O2/c1-11-9-12(2)24(22-11)8-4-7-23(3)16-14-10-13(17(25)26)5-6-15(14)20-18(19)21-16/h5-6,9-10H,4,7-8H2,1-3H3,(H,25,26)(H2,19,20,21)
• InChIKey: KOCVFORKIZKNKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.905093
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.19396758
• LogD (pH = 7.4): -0.35362682
• Log P: 0.20030631
• Molar Refractivity: 113.0442 cm^3
• Polarizability: 37.860634 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.12
• LOG S: -4.45
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 6