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

• ChemBase ID: 757821
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: c1(C(=O)N2Cc3c(c(nc(n3)C)N(C)C)CC2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCc2c(C1)nc(nc2N(C)C)C
• InChI: InChI=1S/C21H23N5O2/c1-12-5-6-17-15(9-12)16(10-19(27)24-17)21(28)26-8-7-14-18(11-26)22-13(2)23-20(14)25(3)4/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,27)
• InChIKey: ZUUAUOVABIHHCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.629086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6136427
• LogD (pH = 7.4): 2.8052049
• Log P: 2.808289
• Molar Refractivity: 111.366 cm^3
• Polarizability: 40.144745 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: 1.37
• LOG S: -3.12
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 2