N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methylthiophene-2-carboxamide

• ChemBase ID: 515478
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(nc2c(C(NC(=O)c3c(ccs3)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1sccc1C
• InChI: InChI=1S/C20H26N4O2S/c1-13-7-10-27-18(13)19(26)22-16-3-2-4-17-15(16)11-21-20(23-17)24-8-5-14(12-25)6-9-24/h7,10-11,14,16,25H,2-6,8-9,12H2,1H3,(H,22,26)
• InChIKey: PXXYZKATHUPCTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}-3-methylthiophene-2-carboxamide
• Synonyms: N-{2-[4-(hydroxymethyl)-1-piperidinyl]-5,6,7,8-tetrahydro-5-quinazolinyl}-3-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.741788
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6969247
• LogD (pH = 7.4): 2.7029493
• Log P: 2.7030268
• Molar Refractivity: 107.916 cm^3
• Polarizability: 40.0615 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: 1.98
• LOG S: -5.89
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4