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

• ChemBase ID: 510912
• Molecular Formular: C17H28N4O3S
• Molecular Mass: 368.49422
• Monoisotopic Mass: 368.18821178
• SMILES: S(=O)(=O)(NC1c2c(nc(N3CCC(CC3)CO)nc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)NC1CCCc2c1cnc(n2)N1CCC(CC1)CO
• InChI: InChI=1S/C17H28N4O3S/c1-2-10-25(23,24)20-16-5-3-4-15-14(16)11-18-17(19-15)21-8-6-13(12-22)7-9-21/h11,13,16,20,22H,2-10,12H2,1H3
• InChIKey: MUPLBBSQJDGATG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}propane-1-sulfonamide
• IUPAC Traditional name: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}propane-1-sulfonamide
• Synonyms: N-{2-[4-(hydroxymethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-5-yl}propane-1-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.578219
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9430868
• LogD (pH = 7.4): 0.9487763
• Log P: 0.94910794
• Molar Refractivity: 98.3118 cm^3
• Polarizability: 38.05736 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -3.24
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 5