1-(4,6-dimethylquinazolin-2-yl)-N-(3-hydroxy-2,2-dimethylpropyl)piperidine-4-carboxamide

• ChemBase ID: 366794
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(nc(c2c(n1)ccc(c2)C)C)N1CCC(C(=O)NCC(CO)(C)C)CC1
• Canonical SMILES: OCC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)ccc(c2)C)(C)C
• InChI: InChI=1S/C21H30N4O2/c1-14-5-6-18-17(11-14)15(2)23-20(24-18)25-9-7-16(8-10-25)19(27)22-12-21(3,4)13-26/h5-6,11,16,26H,7-10,12-13H2,1-4H3,(H,22,27)
• InChIKey: OHIOEWLAMYJJQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,6-dimethylquinazolin-2-yl)-N-(3-hydroxy-2,2-dimethylpropyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4,6-dimethylquinazolin-2-yl)-N-(3-hydroxy-2,2-dimethylpropyl)piperidine-4-carboxamide
• Synonyms: 1-(4,6-dimethyl-2-quinazolinyl)-N-(3-hydroxy-2,2-dimethylpropyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.968375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6342683
• LogD (pH = 7.4): 2.6873395
• Log P: 2.688061
• Molar Refractivity: 107.8256 cm^3
• Polarizability: 42.06852 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -5.01
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5