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

• ChemBase ID: 493533
• Molecular Formular: C22H28N6OS
• Molecular Mass: 424.56232
• Monoisotopic Mass: 424.20453055
• SMILES: c1(n2c(nn1)CCN(Cc1sccc1)CC2)C(NC(=O)c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1cccs1)NC(=O)c1cccnc1)C
• InChI: InChI=1S/C22H28N6OS/c1-16(2)13-19(24-22(29)17-5-3-8-23-14-17)21-26-25-20-7-9-27(10-11-28(20)21)15-18-6-4-12-30-18/h3-6,8,12,14,16,19H,7,9-11,13,15H2,1-2H3,(H,24,29)
• InChIKey: CQNWNUOAQGTHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-methyl-1-[7-(thiophen-2-ylmethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}pyridine-3-carboxamide
• IUPAC Traditional name: N-{3-methyl-1-[7-(thiophen-2-ylmethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}pyridine-3-carboxamide
• Synonyms: N-{3-methyl-1-[7-(2-thienylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.786888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27604416
• LogD (pH = 7.4): 1.5021152
• Log P: 2.3125637
• Molar Refractivity: 120.1536 cm^3
• Polarizability: 45.101414 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.17
• LOG S: -4.38
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6