N4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine

• ChemBase ID: 498722
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1c(nc(cc1NCC1Cc2c(OC1)cc(cc2)OC)N)SC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1cc(N)nc(n1)SC
• InChI: InChI=1S/C16H20N4O2S/c1-21-12-4-3-11-5-10(9-22-13(11)6-12)8-18-15-7-14(17)19-16(20-15)23-2/h3-4,6-7,10H,5,8-9H2,1-2H3,(H3,17,18,19,20)
• InChIKey: DPWXFELMHHRWGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(methylthio)pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0362402
• LogD (pH = 7.4): 2.3391924
• Log P: 2.8202944
• Molar Refractivity: 95.8836 cm^3
• Polarizability: 35.08683 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -4.11
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5