7-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

• ChemBase ID: 446622
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: n12c(nc(cc1nnc2)c1c(c(c(cc1)OC)OC)OC)N
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1nc(N)n2c(c1)nnc2
• InChI: InChI=1S/C14H15N5O3/c1-20-10-5-4-8(12(21-2)13(10)22-3)9-6-11-18-16-7-19(11)14(15)17-9/h4-7H,1-3H3,(H2,15,17)
• InChIKey: ZMDGIFVPNKLLLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• IUPAC Traditional name: 7-(2,3,4-trimethoxyphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
• Synonyms: 7-(2,3,4-trimethoxyphenyl)[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.02918644
• LogD (pH = 7.4): 0.015526731
• Log P: 0.01612957
• Molar Refractivity: 82.6761 cm^3
• Polarizability: 31.183506 Å^3
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.22
• LOG S: -1.21
• Polar Surface Area: 96.79 Å^2
• Rotatable Bonds: 4