2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 656193
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: n1c(c2c(nc1CC1Cc3c(OC1)c(OC)ccc3)CCC2)NC
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1nc(NC)c2c(n1)CCC2
• InChI: InChI=1S/C19H23N3O2/c1-20-19-14-6-4-7-15(14)21-17(22-19)10-12-9-13-5-3-8-16(23-2)18(13)24-11-12/h3,5,8,12H,4,6-7,9-11H2,1-2H3,(H,20,21,22)
• InChIKey: JXSQZXYOUVTSJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: 2-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: 2-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-N-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4422083
• LogD (pH = 7.4): 3.3242178
• Log P: 3.3639503
• Molar Refractivity: 95.3007 cm^3
• Polarizability: 35.42986 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.11
• LOG S: -5.08
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 4