N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase ID: 341898
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCn1nnc2c1cccc2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C17H20N6O2/c1-12-11-13(2)22(17(25)19-12)9-7-16(24)18-8-10-23-15-6-4-3-5-14(15)20-21-23/h3-6,11H,7-10H2,1-2H3,(H,18,24)
• InChIKey: ZOEWLGHXYSLOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.515344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42057568
• LogD (pH = 7.4): 0.42058018
• Log P: 0.42058024
• Molar Refractivity: 105.0791 cm^3
• Polarizability: 36.205463 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.88
• LOG S: -2.43
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 6