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

• ChemBase ID: 401856
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c1(nc2c(C(NC(=O)CSC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: CSCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C17H26N4O2S/c1-24-11-16(23)19-14-3-2-4-15-13(14)9-18-17(20-15)21-7-5-12(10-22)6-8-21/h9,12,14,22H,2-8,10-11H2,1H3,(H,19,23)
• InChIKey: LSDXLGRLVRWFCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.810664
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0300211
• LogD (pH = 7.4): 1.0360466
• Log P: 1.0361242
• Molar Refractivity: 97.7946 cm^3
• Polarizability: 36.991314 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -4.42
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4