5-acetyl-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: 511467
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c(=O)[nH]c(c(c1)C(=O)C)C
• Canonical SMILES: Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cc(C(=O)C)c([nH]c1=O)C
• InChI: InChI=1S/C19H23N5O3/c1-10-14(11(2)25)8-15(18(26)20-10)19(27)24-7-6-13-16(9-24)21-12(3)22-17(13)23(4)5/h8H,6-7,9H2,1-5H3,(H,20,26)
• InChIKey: RYEUKPLHEZPMGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -0.81
• LOG S: -2.51
• Polar Surface Area: 99.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 104.5354 cm^3
• Polarizability: 37.810593 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.188838
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.54939216
• LogD (pH = 7.4): 0.7402841
• Log P: 0.7440122