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

• ChemBase ID: 467432
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)NC2c3c(nc(N4CCC(CC4)CO)nc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-13-10-16(14(2)28-13)20(27)23-18-4-3-5-19-17(18)11-22-21(24-19)25-8-6-15(12-26)7-9-25/h10-11,15,18,26H,3-9,12H2,1-2H3,(H,23,27)
• InChIKey: ACQQUARWZNIZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582172
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.80999
• LogD (pH = 7.4): 1.8160148
• Log P: 1.8160921
• Molar Refractivity: 108.7977 cm^3
• Polarizability: 40.037212 Å^3
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -5.79
• Polar Surface Area: 91.49 Å^2
• Rotatable Bonds: 4