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

• ChemBase ID: 320560
• Molecular Formular: C25H30N6O2
• Molecular Mass: 446.5447
• Monoisotopic Mass: 446.24302423
• SMILES: c1(n2c(nn1)CCN(C(=O)c1cc(c(cc1)C)C)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCN(CC2)C(=O)c1ccc(c(c1)C)C)NC(=O)c1ccccn1)C
• InChI: InChI=1S/C25H30N6O2/c1-16(2)22(27-24(32)20-7-5-6-11-26-20)23-29-28-21-10-12-30(13-14-31(21)23)25(33)19-9-8-17(3)18(4)15-19/h5-9,11,15-16,22H,10,12-14H2,1-4H3,(H,27,32)
• InChIKey: VJRFQIVXRFPXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[7-(3,4-dimethylbenzoyl)-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-(3,4-dimethylbenzoyl)-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-(3,4-dimethylbenzoyl)-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: 12.16997
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.802288
• LogD (pH = 7.4): 2.8023486
• Log P: 2.802356
• Molar Refractivity: 128.6252 cm^3
• Polarizability: 47.762066 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.82
• LOG S: -6.24
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4