N-{3-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl}acetamide

• ChemBase ID: 697598
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cc(NC(=O)C)ccc1)CC2)N(C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)N(C)C
• InChI: InChI=1S/C18H21N5O3/c1-11(24)19-13-6-4-5-12(9-13)17(26)23-8-7-14-15(10-23)20-18(22(2)3)21-16(14)25/h4-6,9H,7-8,10H2,1-3H3,(H,19,24)(H,20,21,25)
• InChIKey: JUULARDISBKKRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[2-(dimethylamino)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl}acetamide
• IUPAC Traditional name: N-{3-[2-(dimethylamino)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl}acetamide
• Synonyms: N-(3-{[2-(dimethylamino)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]carbonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.006298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.17478865
• LogD (pH = 7.4): -0.15108638
• Log P: -0.14117132
• Molar Refractivity: 99.7376 cm^3
• Polarizability: 36.037357 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.68
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3