3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 865895
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1ccc([nH]c1=O)C
• InChI: InChI=1S/C17H21N5O2/c1-10-5-6-13(16(23)18-10)17(24)22-8-7-12-14(9-22)19-11(2)20-15(12)21(3)4/h5-6H,7-9H2,1-4H3,(H,18,23)
• InChIKey: JKAPJATXNBPYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(dimethylamino)-2-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[4-(dimethylamino)-2-methyl-5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]-6-methyl-1H-pyridin-2-one
• Synonyms: 3-{[4-(dimethylamino)-2-methyl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl]carbonyl}-6-methyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.751317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7068513
• LogD (pH = 7.4): 0.89811635
• Log P: 0.9013752
• Molar Refractivity: 94.9851 cm^3
• Polarizability: 34.034405 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -2.6
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2