2-(ethylamino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)pyrimidine-5-carboxamide

• ChemBase ID: 368975
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12C(NC(=O)c3cnc(nc3)NCC)CC(Oc1ccc(c2)OC)(C)C
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NC1CC(C)(C)Oc2c1cc(OC)cc2
• InChI: InChI=1S/C19H24N4O3/c1-5-20-18-21-10-12(11-22-18)17(24)23-15-9-19(2,3)26-16-7-6-13(25-4)8-14(15)16/h6-8,10-11,15H,5,9H2,1-4H3,(H,23,24)(H,20,21,22)
• InChIKey: ZOOXBOVLPKDZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(ethylamino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-1-benzopyran-4-yl)pyrimidine-5-carboxamide
• Synonyms: 2-(ethylamino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydro-2H-chromen-4-yl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.717003
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6868187
• LogD (pH = 7.4): 1.6869067
• Log P: 1.686908
• Molar Refractivity: 100.7484 cm^3
• Polarizability: 37.478737 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -3.78
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 5