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

• ChemBase ID: 764417
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(nc2c(C(NC(=O)CCC=C)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: C=CCCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C19H28N4O2/c1-2-3-7-18(25)21-16-5-4-6-17-15(16)12-20-19(22-17)23-10-8-14(13-24)9-11-23/h2,12,14,16,24H,1,3-11,13H2,(H,21,25)
• InChIKey: WAVZYPZOVJOOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030941
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7021315
• LogD (pH = 7.4): 1.7081574
• Log P: 1.7082348
• Molar Refractivity: 99.1874 cm^3
• Polarizability: 37.354736 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -4.64
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 6