1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

• ChemBase ID: 396484
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)Nc1cc2nnn(c2cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)nnn2C)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C16H19N7O2/c1-10-8-11(2)23(16(25)18-10)7-6-17-15(24)19-12-4-5-14-13(9-12)20-21-22(14)3/h4-5,8-9H,6-7H2,1-3H3,(H2,17,19,24)
• InChIKey: GZMDNVNYMGNUKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea
• IUPAC Traditional name: 1-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-(1-methyl-1,2,3-benzotriazol-5-yl)urea
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-N'-(1-methyl-1H-1,2,3-benzotriazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.980075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.41668755
• LogD (pH = 7.4): 0.4166905
• Log P: 0.41669163
• Molar Refractivity: 106.0126 cm^3
• Polarizability: 35.42149 Å^3
• Polar Surface Area: 104.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.38
• LOG S: -2.67
• Polar Surface Area: 106.73 Å^2
• Rotatable Bonds: 4