6-{[cyclopropyl(propyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 353919
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(c(=O)[nH]c(cc1)CN(C1CC1)CCC)C(=O)NCC1OCCOC1
• Canonical SMILES: CCCN(C1CC1)Cc1ccc(c(=O)[nH]1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C18H27N3O4/c1-2-7-21(14-4-5-14)11-13-3-6-16(18(23)20-13)17(22)19-10-15-12-24-8-9-25-15/h3,6,14-15H,2,4-5,7-12H2,1H3,(H,19,22)(H,20,23)
• InChIKey: CXHOBWPWHSZHBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[cyclopropyl(propyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-{[cyclopropyl(propyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[cyclopropyl(propyl)amino]methyl}-N-(1,4-dioxan-2-ylmethyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.185293
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.810867
• LogD (pH = 7.4): -1.0536047
• Log P: -0.114681736
• Molar Refractivity: 96.2001 cm^3
• Polarizability: 36.574776 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.88
• LOG S: -2.31
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 8