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

• ChemBase ID: 342591
• Molecular Formular: C15H20N6O
• Molecular Mass: 300.3589
• Monoisotopic Mass: 300.16985929
• SMILES: n12c(nnc1CCNC(=O)c1cc(cnc1)C)CCNCC2
• Canonical SMILES: Cc1cncc(c1)C(=O)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C15H20N6O/c1-11-8-12(10-17-9-11)15(22)18-5-3-14-20-19-13-2-4-16-6-7-21(13)14/h8-10,16H,2-7H2,1H3,(H,18,22)
• InChIKey: DOMDCZHFAYCUEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.932316
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.8297977
• LogD (pH = 7.4): -2.3368273
• Log P: -0.7802791
• Molar Refractivity: 84.9295 cm^3
• Polarizability: 31.268433 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.31
• LOG S: -2.44
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 4