6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 563983
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c12OCC(Cc1ccc(c2)OC)CNc1ncnc(c1)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNc1ncnc(c1)OC
• InChI: InChI=1S/C16H19N3O3/c1-20-13-4-3-12-5-11(9-22-14(12)6-13)8-17-15-7-16(21-2)19-10-18-15/h3-4,6-7,10-11H,5,8-9H2,1-2H3,(H,17,18,19)
• InChIKey: MKJUKOCDTCVTDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-methoxy-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.572649
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.090383
• LogD (pH = 7.4): 2.1832209
• Log P: 2.1845458
• Molar Refractivity: 84.9415 cm^3
• Polarizability: 31.558926 Å^3
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.2
• LOG S: -4.13
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 5