N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

• ChemBase ID: 358700
• Molecular Formular: C24H24N6O3S
• Molecular Mass: 476.55076
• Monoisotopic Mass: 476.16305966
• SMILES: n1(c(nnc1CNC(=O)c1c(=O)n2c(nc1)cccc2)SCC1OCCC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)NCc1nnc(n1Cc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C24H24N6O3S/c31-22(19-13-25-20-10-4-5-11-29(20)23(19)32)26-14-21-27-28-24(34-16-18-9-6-12-33-18)30(21)15-17-7-2-1-3-8-17/h1-5,7-8,10-11,13,18H,6,9,12,14-16H2,(H,26,31)
• InChIKey: HZIDOTMSDWYKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-({4-benzyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
• Synonyms: N-({4-benzyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.495619
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6802543
• LogD (pH = 7.4): 1.6802772
• Log P: 1.6802807
• Molar Refractivity: 133.0323 cm^3
• Polarizability: 49.267036 Å^3
• Polar Surface Area: 101.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.02
• LOG S: -4.27
• Polar Surface Area: 103.41 Å^2
• Rotatable Bonds: 8