2-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxo-N-(propan-2-yl)acetamide

• ChemBase ID: 410274
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1c(c2c(nc1c1ccccc1)CN(C(=O)C(=O)NC(C)C)CC2)N(C)C
• Canonical SMILES: CC(NC(=O)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)21-19(26)20(27)25-11-10-15-16(12-25)22-17(23-18(15)24(3)4)14-8-6-5-7-9-14/h5-9,13H,10-12H2,1-4H3,(H,21,26)
• InChIKey: ZFTLHTFQNOAASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxo-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-[4-(dimethylamino)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-isopropyl-2-oxoacetamide
• Synonyms: 2-[4-(dimethylamino)-2-phenyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]-N-isopropyl-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.7020442
• LogD (pH = 7.4): 2.7360775
• Log P: 2.7365305
• Molar Refractivity: 116.158 cm^3
• Polarizability: 40.046852 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.901569
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.41
• LOG S: -3.08
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1