N3-(cyclopropylmethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-N3-propyl-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 437339
• Molecular Formular: C29H34N4O3
• Molecular Mass: 486.60526
• Monoisotopic Mass: 486.26309097
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N(CC1CC1)CCC
• Canonical SMILES: CCCN(C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C)CC1CC1
• InChI: InChI=1S/C29H34N4O3/c1-3-15-33(18-23-11-12-23)29(36)26-20-32(16-13-24-6-4-5-14-30-24)19-25(27(26)34)28(35)31-17-22-9-7-21(2)8-10-22/h4-10,14,19-20,23H,3,11-13,15-18H2,1-2H3,(H,31,35)
• InChIKey: SDFLFKRHUBYSPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(cyclopropylmethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-N3-propyl-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(cyclopropylmethyl)-N5-[(4-methylphenyl)methyl]-4-oxo-N3-propyl-1-[2-(pyridin-2-yl)ethyl]pyridine-3,5-dicarboxamide
• Synonyms: N-(cyclopropylmethyl)-N'-(4-methylbenzyl)-4-oxo-N-propyl-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1072645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5790846
• LogD (pH = 7.4): 3.6110914
• Log P: 3.6115162
• Molar Refractivity: 140.8955 cm^3
• Polarizability: 53.70091 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -6.89
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 9