N-({7-[(2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide

• ChemBase ID: 392935
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n12c(nnc1CCN(Cc1c(ccc(c1)C)C)CC2)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)Cc1cc(C)ccc1C)C
• InChI: InChI=1S/C21H31N5O/c1-5-16(3)21(27)22-13-20-24-23-19-8-9-25(10-11-26(19)20)14-18-12-15(2)6-7-17(18)4/h6-7,12,16H,5,8-11,13-14H2,1-4H3,(H,22,27)
• InChIKey: DOHQRESMDHGNIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(2,5-dimethylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• IUPAC Traditional name: N-({7-[(2,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2-methylbutanamide
• Synonyms: N-{[7-(2,5-dimethylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14375311
• LogD (pH = 7.4): 1.912564
• Log P: 2.6552393
• Molar Refractivity: 110.4674 cm^3
• Polarizability: 41.484806 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.64
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5