N5-(cyclohexylmethyl)-N3-methyl-4-oxo-1-(propan-2-yl)-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 524611
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N(Cc1sccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NCC1CCCCC1)C(C)C)Cc1cccs1
• InChI: InChI=1S/C23H31N3O3S/c1-16(2)26-14-19(22(28)24-12-17-8-5-4-6-9-17)21(27)20(15-26)23(29)25(3)13-18-10-7-11-30-18/h7,10-11,14-17H,4-6,8-9,12-13H2,1-3H3,(H,24,28)
• InChIKey: YVZFJCPKSJVDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-(cyclohexylmethyl)-N3-methyl-4-oxo-1-(propan-2-yl)-N3-(thiophen-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N5-(cyclohexylmethyl)-1-isopropyl-N3-methyl-4-oxo-N3-(thiophen-2-ylmethyl)pyridine-3,5-dicarboxamide
• Synonyms: N'-(cyclohexylmethyl)-1-isopropyl-N-methyl-4-oxo-N-(2-thienylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.257074
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.413449
• LogD (pH = 7.4): 3.4134495
• Log P: 3.4134495
• Molar Refractivity: 119.8091 cm^3
• Polarizability: 45.67006 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.34
• LOG S: -6.23
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 6