6-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide

• ChemBase ID: 353279
• Molecular Formular: C22H31N5O
• Molecular Mass: 381.51444
• Monoisotopic Mass: 381.25286064
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1Nc1ncc(C(=O)N(C)C)cc1)(C)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C22H31N5O/c1-21(2,3)20-24-13-15-16(10-22(4,5)11-17(15)26-20)25-18-9-8-14(12-23-18)19(28)27(6)7/h8-9,12-13,16H,10-11H2,1-7H3,(H,23,25)
• InChIKey: PZUBPCCXIRLWPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: 6-[(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
• Synonyms: 6-[(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)amino]-N,N-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.975864
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6737802
• LogD (pH = 7.4): 3.7844002
• Log P: 3.7860184
• Molar Refractivity: 113.6656 cm^3
• Polarizability: 42.415916 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.33
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4