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

• ChemBase ID: 521409
• Molecular Formular: C18H29N3O4
• Molecular Mass: 351.44056
• Monoisotopic Mass: 351.21580642
• SMILES: c1(c(=O)[nH]c(cc1)CN(CC(C)(C)C)C)C(=O)NCC1OCCOC1
• Canonical SMILES: CN(CC(C)(C)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1COCCO1
• InChI: InChI=1S/C18H29N3O4/c1-18(2,3)12-21(4)10-13-5-6-15(17(23)20-13)16(22)19-9-14-11-24-7-8-25-14/h5-6,14H,7-12H2,1-4H3,(H,19,22)(H,20,23)
• InChIKey: XRMPASVWNKYFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.189285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.547999
• LogD (pH = 7.4): -0.79323864
• Log P: 0.15857883
• Molar Refractivity: 97.8586 cm^3
• Polarizability: 37.2944 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.55
• LOG S: -2.6
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7