N-cyclopropyl-4-[(6-acetamidoquinolin-2-yl)methyl]piperazine-2-carboxamide

• ChemBase ID: 778211
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1nc2c(cc(NC(=O)C)cc2)cc1
• Canonical SMILES: CC(=O)Nc1ccc2c(c1)ccc(n2)CN1CCNC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C20H25N5O2/c1-13(26)22-16-6-7-18-14(10-16)2-3-17(23-18)11-25-9-8-21-19(12-25)20(27)24-15-4-5-15/h2-3,6-7,10,15,19,21H,4-5,8-9,11-12H2,1H3,(H,22,26)(H,24,27)
• InChIKey: MTXDYZQNKFJKEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-[(6-acetamidoquinolin-2-yl)methyl]piperazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-4-[(6-acetamidoquinolin-2-yl)methyl]piperazine-2-carboxamide
• Synonyms: 4-{[6-(acetylamino)-2-quinolinyl]methyl}-N-cyclopropyl-2-piperazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.263503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9048527
• LogD (pH = 7.4): -0.17324018
• Log P: 0.42778873
• Molar Refractivity: 103.3782 cm^3
• Polarizability: 41.196445 Å^3
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.07
• LOG S: -3.13
• Polar Surface Area: 86.36 Å^2
• Rotatable Bonds: 5