N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase ID: 610911
• Molecular Formular: C22H36N4O
• Molecular Mass: 372.54744
• Monoisotopic Mass: 372.28891179
• SMILES: c12c(nc(nc2)C(C)(C)C)CC(CC1NC(=O)CC1CCN(CC1)C)(C)C
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC1CC(C)(C)Cc2c1cnc(n2)C(C)(C)C
• InChI: InChI=1S/C22H36N4O/c1-21(2,3)20-23-14-16-17(12-22(4,5)13-18(16)25-20)24-19(27)11-15-7-9-26(6)10-8-15/h14-15,17H,7-13H2,1-6H3,(H,24,27)
• InChIKey: CRUJUXDNAKTYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC Traditional name: N-(2-tert-butyl-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl)-2-(1-methylpiperidin-4-yl)acetamide
• Synonyms: N-(2-tert-butyl-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl)-2-(1-methyl-4-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36363173
• LogD (pH = 7.4): 2.0920815
• Log P: 3.4872751
• Molar Refractivity: 110.0494 cm^3
• Polarizability: 42.80587 Å^3
• Polar Surface Area: 58.12 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: 3.01
• LOG S: -4.88
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4