6-methyl-2-{[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 366763
• Molecular Formular: C9H12N6O
• Molecular Mass: 220.23118
• Monoisotopic Mass: 220.10725903
• SMILES: [nH]1c(nc(cc1=O)C)NCCn1cnnc1
• Canonical SMILES: Cc1nc(NCCn2cnnc2)[nH]c(=O)c1
• InChI: InChI=1S/C9H12N6O/c1-7-4-8(16)14-9(13-7)10-2-3-15-5-11-12-6-15/h4-6H,2-3H2,1H3,(H2,10,13,14,16)
• InChIKey: DEQYKZCWCQYEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-{[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-methyl-2-{[2-(1,2,4-triazol-4-yl)ethyl]amino}-3H-pyrimidin-4-one
• Synonyms: 6-methyl-2-{[2-(4H-1,2,4-triazol-4-yl)ethyl]amino}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.1016445
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.420823
• LogD (pH = 7.4): -1.36782
• Log P: -1.3593055
• Molar Refractivity: 60.8989 cm^3
• Polarizability: 21.254711 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.57
• LOG S: -0.78
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4