8-methoxy-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 680352
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: O1c2c(CC(NCc3cnc(nc3)c3cc(ccc3)C)C1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C22H23N3O2/c1-15-5-3-7-18(9-15)22-24-12-16(13-25-22)11-23-19-10-17-6-4-8-20(26-2)21(17)27-14-19/h3-9,12-13,19,23H,10-11,14H2,1-2H3
• InChIKey: GMJLVGBHUIBLOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: 8-methoxy-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: (8-methoxy-3,4-dihydro-2H-chromen-3-yl){[2-(3-methylphenyl)-5-pyrimidinyl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0425696
• LogD (pH = 7.4): 2.7478416
• Log P: 3.9170513
• Molar Refractivity: 116.4178 cm^3
• Polarizability: 41.469032 Å^3
• Polar Surface Area: 56.27 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: 3.7
• LOG S: -4.43
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4