2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethan-1-amine

• ChemBase ID: 416566
• Molecular Formular: C8H15N5
• Molecular Mass: 181.2382
• Monoisotopic Mass: 181.13274551
• SMILES: n12c(nnc1CCN)CCNCC2
• Canonical SMILES: NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C8H15N5/c9-3-1-7-11-12-8-2-4-10-5-6-13(7)8/h10H,1-6,9H2
• InChIKey: VLQIDZRAQCXZSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethanamine
• Synonyms: 2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -7.7851577
• LogD (pH = 7.4): -5.4500575
• Log P: -1.7490491
• Molar Refractivity: 51.9309 cm^3
• Polarizability: 19.405724 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.43
• LOG S: 0.74
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 2