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

• ChemBase ID: 439062
• Molecular Formular: C17H23N7OS
• Molecular Mass: 373.47582
• Monoisotopic Mass: 373.16847939
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nc2n(c1)ccs2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H23N7OS/c1-11(2)9-12(15-22-21-14-3-4-18-5-6-24(14)15)19-16(25)13-10-23-7-8-26-17(23)20-13/h7-8,10-12,18H,3-6,9H2,1-2H3,(H,19,25)
• InChIKey: WNSBKMCVOGGTMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197752
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3134465
• LogD (pH = 7.4): -0.82826436
• Log P: 0.7156888
• Molar Refractivity: 112.5957 cm^3
• Polarizability: 37.61959 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.16
• LOG S: -3.77
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 5