4,5,6-trimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 716963
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c1(c(c(c([nH]c1=O)C)C)C)C(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H25N5O3/c1-11-12(2)17(19(27)22-13(11)3)18(26)20-8-14-5-6-24(10-14)15-7-16(25)23(4)21-9-15/h7,9,14H,5-6,8,10H2,1-4H3,(H,20,26)(H,22,27)
• InChIKey: YONZYGMCRCOAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,5,6-trimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 4,5,6-trimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.286054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7938167
• LogD (pH = 7.4): -0.7938644
• Log P: -0.7938144
• Molar Refractivity: 105.3546 cm^3
• Polarizability: 38.34336 Å^3
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -2.77
• Polar Surface Area: 100.09 Å^2
• Rotatable Bonds: 4