7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase ID: 580576
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c1(C(=O)N2CCCC2)c2c(nc(c1)c1cnc(nc1)C)c(c(cc2)C)C
• Canonical SMILES: Cc1ncc(cn1)c1cc(C(=O)N2CCCC2)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C21H22N4O/c1-13-6-7-17-18(21(26)25-8-4-5-9-25)10-19(24-20(17)14(13)2)16-11-22-15(3)23-12-16/h6-7,10-12H,4-5,8-9H2,1-3H3
• InChIKey: IOPNTKWCSMMHGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC Traditional name: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• Synonyms: 7,8-dimethyl-2-(2-methylpyrimidin-5-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.7
• LOG S: -4.03
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.3763568
• LogD (pH = 7.4): 3.3765373
• Log P: 3.3765397
• Molar Refractivity: 102.5274 cm^3
• Polarizability: 40.92422 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4