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

• ChemBase ID: 454799
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: c1(nc2c(C(NC(=O)CCSC)CCC2)cn1)N1CCC(CC1)CO
• Canonical SMILES: CSCCC(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C18H28N4O2S/c1-25-10-7-17(24)20-15-3-2-4-16-14(15)11-19-18(21-16)22-8-5-13(12-23)6-9-22/h11,13,15,23H,2-10,12H2,1H3,(H,20,24)
• InChIKey: GQXDAXODTBKDOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.991188
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4745897
• LogD (pH = 7.4): 1.4806155
• Log P: 1.4806929
• Molar Refractivity: 102.3956 cm^3
• Polarizability: 38.825134 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: 1.04
• LOG S: -4.9
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5