N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 395909
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC=C)C(=O)NC1CCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H29N3O3/c1-4-10-21-19(25)16-12-23(11-14(2)3)13-17(18(16)24)20(26)22-15-8-6-5-7-9-15/h4,12-15H,1,5-11H2,2-3H3,(H,21,25)(H,22,26)
• InChIKey: XTBWSRQWFCNVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclohexyl-1-(2-methylpropyl)-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• Synonyms: N-allyl-N'-cyclohexyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.033769
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4395757
• LogD (pH = 7.4): 2.4395761
• Log P: 2.4395761
• Molar Refractivity: 102.4186 cm^3
• Polarizability: 39.015465 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -5.51
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6