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

• ChemBase ID: 320524
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)cc(c(=O)[nH]c1C)C#N
• Canonical SMILES: N#Cc1cc(c([nH]c1=O)C)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C18H20N6O2/c1-10-14(7-12(8-19)17(25)20-10)18(26)24-6-5-13-15(9-24)21-11(2)22-16(13)23(3)4/h7H,5-6,9H2,1-4H3,(H,20,25)
• InChIKey: CHBGGLJRNDXBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8853703
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4261635
• LogD (pH = 7.4): 0.10574334
• Log P: 0.5162603
• Molar Refractivity: 99.9636 cm^3
• Polarizability: 35.741215 Å^3
• Polar Surface Area: 102.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.65
• LOG S: -2.79
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 2