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

• ChemBase ID: 695862
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C18H22N6O2/c1-13-12-14(2)23(18(26)20-13)11-8-17(25)19-9-5-10-24-16-7-4-3-6-15(16)21-22-24/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,19,25)
• InChIKey: MGHLQSIYGITEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4805353
• LogD (pH = 7.4): 0.48053992
• Log P: 0.48053998
• Molar Refractivity: 109.9445 cm^3
• Polarizability: 38.044666 Å^3
• Polar Surface Area: 92.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.65
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 7