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

• ChemBase ID: 316349
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: n12c(nnc1CCN(c1ncncc1)CC2)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1nnc2n1CCN(CC2)c1ccncn1
• InChI: InChI=1S/C17H18N6/c1-2-4-14(5-3-1)12-17-21-20-16-7-9-22(10-11-23(16)17)15-6-8-18-13-19-15/h1-6,8,13H,7,9-12H2
• InChIKey: FYCDDFRYULBCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-benzyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine
• IUPAC Traditional name: 4-{3-benzyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrimidine
• Synonyms: 3-benzyl-7-pyrimidin-4-yl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5291144
• LogD (pH = 7.4): 1.714518
• Log P: 1.7175231
• Molar Refractivity: 91.3647 cm^3
• Polarizability: 33.036743 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.87
• LOG S: -3.36
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3