4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline

• ChemBase ID: 378692
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: C(=O)(c1c2c(nc(c1)c1cncnc1)c(c(cc2)C)C)N1[C@H](CCC[C@H]1C)C
• Canonical SMILES: C[C@@H]1CCC[C@@H](N1C(=O)c1cc(nc2c1ccc(c2C)C)c1cncnc1)C
• InChI: InChI=1S/C23H26N4O/c1-14-8-9-19-20(23(28)27-15(2)6-5-7-16(27)3)10-21(26-22(19)17(14)4)18-11-24-13-25-12-18/h8-13,15-16H,5-7H2,1-4H3/t15-,16+
• InChIKey: KNFUCNYHONCVBU-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• IUPAC Traditional name: 4-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-7,8-dimethyl-2-(pyrimidin-5-yl)quinoline
• Synonyms: 4-{[(2R*,6S*)-2,6-dimethylpiperidin-1-yl]carbonyl}-7,8-dimethyl-2-pyrimidin-5-ylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.248739
• LogD (pH = 7.4): 4.248816
• Log P: 4.248817
• Molar Refractivity: 111.3416 cm^3
• Polarizability: 44.69904 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.8
• LOG S: -5.18
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2