4-[4-oxo-7-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase ID: 328631
• Molecular Formular: C19H18N6O4
• Molecular Mass: 394.38402
• Monoisotopic Mass: 394.13895309
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)C1=NNC(=O)CC1)CC2
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H18N6O4/c20-16(27)10-1-3-11(4-2-10)17-21-14-9-25(8-7-12(14)18(28)22-17)19(29)13-5-6-15(26)24-23-13/h1-4H,5-9H2,(H2,20,27)(H,24,26)(H,21,22,28)
• InChIKey: MWBPFHOCZNMRJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-oxo-7-(6-oxo-1,4,5,6-tetrahydropyridazine-3-carbonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC Traditional name: 4-[4-oxo-7-(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• Synonyms: 4-{4-oxo-7-[(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)carbonyl]-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.995584
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0309324
• LogD (pH = 7.4): -1.0404363
• Log P: -1.0308077
• Molar Refractivity: 103.6035 cm^3
• Polarizability: 38.024605 Å^3
• Polar Surface Area: 146.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.87
• LOG S: -1.79
• Polar Surface Area: 150.61 Å^2
• Rotatable Bonds: 3