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

• ChemBase ID: 585695
• Molecular Formular: C17H26N6O2
• Molecular Mass: 346.42734
• Monoisotopic Mass: 346.2117241
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c(ocn1)C(C)C)C(C)C
• Canonical SMILES: CC(C(c1nnc2n1CCNCC2)NC(=O)c1ncoc1C(C)C)C
• InChI: InChI=1S/C17H26N6O2/c1-10(2)13(16-22-21-12-5-6-18-7-8-23(12)16)20-17(24)14-15(11(3)4)25-9-19-14/h9-11,13,18H,5-8H2,1-4H3,(H,20,24)
• InChIKey: QMTLTHKZYKPLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 0.5580169
• Molar Refractivity: 95.318 cm^3
• Polarizability: 35.549686 Å^3
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.702786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.471012
• LogD (pH = 7.4): -0.98575675

供应商提供(Chembridge)

• Log P: 0.39
• LOG S: -2.06
• Polar Surface Area: 97.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2