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

• ChemBase ID: 745587
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC=C)C(=O)NC1CCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-4-9-20-18(24)15-11-22(10-13(2)3)12-16(17(15)23)19(25)21-14-7-5-6-8-14/h4,11-14H,1,5-10H2,2-3H3,(H,20,24)(H,21,25)
• InChIKey: CXGKYAMEYIVLND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.046198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9950069
• LogD (pH = 7.4): 1.9950075
• Log P: 1.9950075
• Molar Refractivity: 97.8176 cm^3
• Polarizability: 37.17699 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: 1.03
• LOG S: -5.28
• Polar Surface Area: 80.2 Å^2
• Rotatable Bonds: 6