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

• ChemBase ID: 508671
• Molecular Formular: C25H32N6O
• Molecular Mass: 432.56118
• Monoisotopic Mass: 432.26375967
• SMILES: c1(n2c(nn1)CCN(Cc1c(ccc(c1)C)C)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)Cc1cc(C)ccc1C)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C25H32N6O/c1-17(2)23(27-25(32)21-7-5-6-11-26-21)24-29-28-22-10-12-30(13-14-31(22)24)16-20-15-18(3)8-9-19(20)4/h5-9,11,15,17,23H,10,12-14,16H2,1-4H3,(H,27,32)
• InChIKey: JGKJTVDNHIBIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.35174
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9855556
• LogD (pH = 7.4): 2.7490816
• Log P: 3.4457605
• Molar Refractivity: 128.2961 cm^3
• Polarizability: 48.128166 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.06
• LOG S: -5.11
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5