2,6-dimethyl-5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 610198
• Molecular Formular: C16H23N7O2
• Molecular Mass: 345.39952
• Monoisotopic Mass: 345.19132301
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CCN(CCn2ncnc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)CCn1ncnc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C16H23N7O2/c1-12-14(16(25)20-13(2)19-12)9-15(24)22-6-3-21(4-7-22)5-8-23-11-17-10-18-23/h10-11H,3-9H2,1-2H3,(H,19,20,25)
• InChIKey: XYVFWXOTSRJOKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2,6-dimethyl-5-(2-oxo-2-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl}ethyl)-3H-pyrimidin-4-one
• Synonyms: 2,6-dimethyl-5-(2-oxo-2-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}ethyl)-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.218154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8592992
• LogD (pH = 7.4): -1.8220274
• Log P: -1.7565435
• Molar Refractivity: 105.6245 cm^3
• Polarizability: 34.990364 Å^3
• Polar Surface Area: 95.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.98
• LOG S: -2.19
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 5