5,7-dimethyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase ID: 577147
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)C(C)C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(cc2C(=O)N1CCCC1)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C23H26N4O/c1-14(2)22-24-12-17(13-25-22)19-11-18(23(28)27-7-5-6-8-27)21-16(4)9-15(3)10-20(21)26-19/h9-14H,5-8H2,1-4H3
• InChIKey: OXGPRCPMXCZSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC Traditional name: 2-(2-isopropylpyrimidin-5-yl)-5,7-dimethyl-4-(pyrrolidine-1-carbonyl)quinoline
• Synonyms: 2-(2-isopropylpyrimidin-5-yl)-5,7-dimethyl-4-(pyrrolidin-1-ylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5618396
• LogD (pH = 7.4): 4.562167
• Log P: 4.562171
• Molar Refractivity: 111.7288 cm^3
• Polarizability: 44.616055 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: 3.68
• LOG S: -5.07
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3