N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 340802
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(N2C(C(=O)NCCC3=CCCCC3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCCC1=CCCCC1
• InChI: InChI=1S/C22H28N4O/c1-16-18-10-5-6-11-19(18)25-22(24-16)26-15-7-12-20(26)21(27)23-14-13-17-8-3-2-4-9-17/h5-6,8,10-11,20H,2-4,7,9,12-15H2,1H3,(H,23,27)
• InChIKey: KLXSUOHUVJIQRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-1-(4-methyl-2-quinazolinyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.496139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8994987
• LogD (pH = 7.4): 3.9306397
• Log P: 3.9310517
• Molar Refractivity: 109.1294 cm^3
• Polarizability: 42.417927 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.63
• LOG S: -6.3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5