N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide

• ChemBase ID: 609454
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(ncc(C(=O)NCC2Cc3c(OC2)cc(cc3)OC)cn1)NC(C)C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cnc(nc1)NC(C)C
• InChI: InChI=1S/C19H24N4O3/c1-12(2)23-19-21-9-15(10-22-19)18(24)20-8-13-6-14-4-5-16(25-3)7-17(14)26-11-13/h4-5,7,9-10,12-13H,6,8,11H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: RGGCTDDJNMZEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-[(propan-2-yl)amino]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(isopropylamino)-N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyrimidine-5-carboxamide
• Synonyms: 2-(isopropylamino)-N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.691807
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6797037
• LogD (pH = 7.4): 1.6797862
• Log P: 1.6797874
• Molar Refractivity: 100.9398 cm^3
• Polarizability: 37.482384 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -3.4
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6