7-methyl-2-(pyrimidin-5-yl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase ID: 744525
• Molecular Formular: C22H19N5OS
• Molecular Mass: 401.48416
• Monoisotopic Mass: 401.13103125
• SMILES: C(=O)(N1C(c2nccs2)CCC1)c1c2c(nc(c1)c1cncnc1)cc(cc2)C
• Canonical SMILES: Cc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1nccs1)c1cncnc1
• InChI: InChI=1S/C22H19N5OS/c1-14-4-5-16-17(10-18(26-19(16)9-14)15-11-23-13-24-12-15)22(28)27-7-2-3-20(27)21-25-6-8-29-21/h4-6,8-13,20H,2-3,7H2,1H3
• InChIKey: UKMQTPCGZQSEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(pyrimidin-5-yl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC Traditional name: 7-methyl-2-(pyrimidin-5-yl)-4-[2-(1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]quinoline
• Synonyms: 7-methyl-2-pyrimidin-5-yl-4-{[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1258216
• LogD (pH = 7.4): 3.1260626
• Log P: 3.1260657
• Molar Refractivity: 111.7551 cm^3
• Polarizability: 44.72288 Å^3
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -4.07
• Polar Surface Area: 71.87 Å^2
• Rotatable Bonds: 3