N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 521478
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: n1c(c2c(nc1N)CNCC2)NCc1noc(c1)CC(C)C
• Canonical SMILES: CC(Cc1onc(c1)CNc1nc(N)nc2c1CCNC2)C
• InChI: InChI=1S/C15H22N6O/c1-9(2)5-11-6-10(21-22-11)7-18-14-12-3-4-17-8-13(12)19-15(16)20-14/h6,9,17H,3-5,7-8H2,1-2H3,(H3,16,18,19,20)
• InChIKey: KOGOWHAGNYWMRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[(5-isobutylisoxazol-3-yl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.25675
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0723857
• LogD (pH = 7.4): 0.6552509
• Log P: 1.2707022
• Molar Refractivity: 88.2671 cm^3
• Polarizability: 31.779016 Å^3
• Polar Surface Area: 101.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.11
• LOG S: -1.34
• Polar Surface Area: 101.89 Å^2
• Rotatable Bonds: 5