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

• ChemBase ID: 517032
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(nc2c(C(NC(=O)C(O)(C)C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NC(=O)C(O)(C)C
• InChI: InChI=1S/C18H28N4O3/c1-18(2,25)16(24)20-14-4-3-5-15-13(14)10-19-17(21-15)22-8-6-12(11-23)7-9-22/h10,12,14,23,25H,3-9,11H2,1-2H3,(H,20,24)
• InChIKey: YFRXYMYDWDWRNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.85679
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6007287
• LogD (pH = 7.4): 0.6067529
• Log P: 0.60683167
• Molar Refractivity: 96.2238 cm^3
• Polarizability: 36.406086 Å^3
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.36
• LOG S: -3.66
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 4