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

• ChemBase ID: 837401
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1CCCCCC1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C(C)C)CCc1ccccn1
• InChI: InChI=1S/C25H34N4O3/c1-18(2)29-16-21(24(31)27-20-11-6-4-5-7-12-20)23(30)22(17-29)25(32)28(3)15-13-19-10-8-9-14-26-19/h8-10,14,16-18,20H,4-7,11-13,15H2,1-3H3,(H,27,31)
• InChIKey: UHYDIKBCIOFBGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.170869
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6869626
• LogD (pH = 7.4): 2.7303517
• Log P: 2.7309363
• Molar Refractivity: 124.8097 cm^3
• Polarizability: 47.94843 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -6.19
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6