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

• ChemBase ID: 665366
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c(n(nc1C)CCC)C)CNc1nc(nc2c1cc(C(=O)O)cc2)N
• Canonical SMILES: CCCn1nc(c(c1C)CNc1nc(N)nc2c1cc(cc2)C(=O)O)C
• InChI: InChI=1S/C18H22N6O2/c1-4-7-24-11(3)14(10(2)23-24)9-20-16-13-8-12(17(25)26)5-6-15(13)21-18(19)22-16/h5-6,8H,4,7,9H2,1-3H3,(H,25,26)(H3,19,20,21,22)
• InChIKey: ACUCUQCYQMWSNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.822551
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 0.29958043
• LogD (pH = 7.4): -0.2147423
• Log P: 0.30711243
• Molar Refractivity: 113.7402 cm^3
• Polarizability: 37.85691 Å^3
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 3.04
• LOG S: -4.38
• Polar Surface Area: 118.95 Å^2
• Rotatable Bonds: 6