N7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine

• ChemBase ID: 836507
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n12c(nc(cc1nnc2)NCC1Cc2c(OCC1)cccc2)N
• Canonical SMILES: Nc1nc(NCC2CCOc3c(C2)cccc3)cc2n1cnn2
• InChI: InChI=1S/C16H18N6O/c17-16-20-14(8-15-21-19-10-22(15)16)18-9-11-5-6-23-13-4-2-1-3-12(13)7-11/h1-4,8,10-11,18H,5-7,9H2,(H2,17,20)
• InChIKey: VTLXXKZPVNWBMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine
• IUPAC Traditional name: N7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine
• Synonyms: N~7~-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.99656
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.49642822
• LogD (pH = 7.4): 0.59274256
• Log P: 0.714775
• Molar Refractivity: 92.2014 cm^3
• Polarizability: 32.48092 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.16
• LOG S: -2.45
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 3