N4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine

• ChemBase ID: 822000
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1c(nc(cc1NCC1Cc2c(OC1)c(OC)ccc2)N)SC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNc1cc(N)nc(n1)SC
• InChI: InChI=1S/C16H20N4O2S/c1-21-12-5-3-4-11-6-10(9-22-15(11)12)8-18-14-7-13(17)19-16(20-14)23-2/h3-5,7,10H,6,8-9H2,1-2H3,(H3,17,18,19,20)
• InChIKey: DYFRAMZACWYHCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(methylsulfanyl)pyrimidine-4,6-diamine
• Synonyms: N-[(8-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: 35.088963 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: 2.93
• LOG S: -4.13
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 5