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

• ChemBase ID: 648081
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(nc2c(C(NC(=O)c3sccc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1cccs1)(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-20(2)10-15(22-18(26)17-4-3-9-27-17)14-12-21-19(23-16(14)11-20)24-7-5-13(25)6-8-24/h3-4,9,12-13,15,25H,5-8,10-11H2,1-2H3,(H,22,26)
• InChIKey: LWHRASUASFFHHR-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]thiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]thiophene-2-carboxamide
• Synonyms: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1500025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3107986
• LogD (pH = 7.4): 2.316004
• Log P: 2.3160708
• Molar Refractivity: 107.0805 cm^3
• Polarizability: 40.14303 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.24
• LOG S: -5.98
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3