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

• ChemBase ID: 645367
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(nc2c(C(NC(=O)c3cscc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NC(=O)c1cscc1)(C)C
• InChI: InChI=1S/C20H26N4O2S/c1-20(2)9-16(22-18(26)13-5-8-27-12-13)15-11-21-19(23-17(15)10-20)24-6-3-14(25)4-7-24/h5,8,11-12,14,16,25H,3-4,6-7,9-10H2,1-2H3,(H,22,26)
• InChIKey: KYOFXHFAUSDIKB-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-3-carboxamide
• IUPAC Traditional name: N-[2-(4-hydroxypiperidin-1-yl)-7,7-dimethyl-6,8-dihydro-5H-quinazolin-5-yl]thiophene-3-carboxamide
• Synonyms: N-[2-(4-hydroxy-1-piperidinyl)-7,7-dimethyl-5,6,7,8-tetrahydro-5-quinazolinyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.776424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.178359
• LogD (pH = 7.4): 2.1835647
• Log P: 2.1836314
• Molar Refractivity: 107.2964 cm^3
• Polarizability: 40.137558 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: -5.96
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 3