4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine

• ChemBase ID: 319119
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: n1c(cc(nc1N)CC1Cc2c(OC1)c(OC)ccc2)N1CCCC1
• Canonical SMILES: COc1cccc2c1OCC(C2)Cc1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C19H24N4O2/c1-24-16-6-4-5-14-9-13(12-25-18(14)16)10-15-11-17(22-19(20)21-15)23-7-2-3-8-23/h4-6,11,13H,2-3,7-10,12H2,1H3,(H2,20,21,22)
• InChIKey: CHMCVBIVHWGBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-6-(pyrrolidin-1-yl)pyrimidin-2-amine
• Synonyms: 4-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-6-pyrrolidin-1-ylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.98052
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2226089
• LogD (pH = 7.4): 2.4879525
• Log P: 2.9942706
• Molar Refractivity: 99.2326 cm^3
• Polarizability: 36.727135 Å^3
• Polar Surface Area: 73.5 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: 3.16
• LOG S: -4.38
• Polar Surface Area: 73.5 Å^2
• Rotatable Bonds: 4