N-cycloheptyl-N,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide

• ChemBase ID: 519322
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N(C2CCCCCC2)C)c2c(nc(c1)c1cncnc1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)c1cncnc1)C(=O)N(C1CCCCCC1)C
• InChI: InChI=1S/C23H26N4O/c1-16-9-10-21-19(11-16)20(12-22(26-21)17-13-24-15-25-14-17)23(28)27(2)18-7-5-3-4-6-8-18/h9-15,18H,3-8H2,1-2H3
• InChIKey: VBZFEYZDFWHOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cycloheptyl-N,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• IUPAC Traditional name: N-cycloheptyl-N,6-dimethyl-2-(pyrimidin-5-yl)quinoline-4-carboxamide
• Synonyms: N-cycloheptyl-N,6-dimethyl-2-pyrimidin-5-ylquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2956705
• LogD (pH = 7.4): 4.295718
• Log P: 4.2957187
• Molar Refractivity: 110.936 cm^3
• Polarizability: 44.779957 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.71
• LOG S: -5.1
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3