N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(methylsulfanyl)propanamide

• ChemBase ID: 828905
• Molecular Formular: C19H30N4O2S
• Molecular Mass: 378.5321
• Monoisotopic Mass: 378.20894722
• SMILES: c1(nc2c(C(NC(=O)CCSC)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: CSCCC(=O)NC1CC(C)(C)Cc2c1cnc(n2)N1CCC(CC1)O
• InChI: InChI=1S/C19H30N4O2S/c1-19(2)10-15(21-17(25)6-9-26-3)14-12-20-18(22-16(14)11-19)23-7-4-13(24)5-8-23/h12-13,15,24H,4-11H2,1-3H3,(H,21,25)
• InChIKey: NUYHTAMCGARTFP-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]-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]-3-(methylsulfanyl)propanamide
• Synonyms: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.898626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6018851
• LogD (pH = 7.4): 1.6070915
• Log P: 1.6071583
• Molar Refractivity: 106.6013 cm^3
• Polarizability: 40.662342 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: 1.46
• LOG S: -5.31
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4