N2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 506870
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(nccc1N)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1nccc(n1)N
• InChI: InChI=1S/C15H18N4O2/c1-20-12-3-2-11-6-10(9-21-13(11)7-12)8-18-15-17-5-4-14(16)19-15/h2-5,7,10H,6,8-9H2,1H3,(H3,16,17,18,19)
• InChIKey: APAOKMUCNLNZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-2,4-diamine
• Synonyms: N~2~-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.859348
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.27034
• LogD (pH = 7.4): 1.3336015
• Log P: 1.5976197
• Molar Refractivity: 82.8112 cm^3
• Polarizability: 30.17348 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.21
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 4