N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 386930
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: c1(nc2c(C(NC(=O)CSC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CSCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C18H28N4O2S/c1-18(2)8-14(20-16(24)11-25-3)13-10-19-17(21-15(13)9-18)22-6-4-12(23)5-7-22/h10,12,14,23H,4-9,11H2,1-3H3,(H,20,24)
• InChIKey: VUUAHKDYYLMMSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.834353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1573164
• LogD (pH = 7.4): 1.1625228
• Log P: 1.1625897
• Molar Refractivity: 102.0003 cm^3
• Polarizability: 38.82771 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -4.84
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3