2-(dimethylamino)-4-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide

• ChemBase ID: 523339
• Molecular Formular: C16H23N7O
• Molecular Mass: 329.40012
• Monoisotopic Mass: 329.19640839
• SMILES: n12c(nnc1CCCCC2)CNC(=O)c1c(nc(nc1)N(C)C)C
• Canonical SMILES: CN(c1ncc(c(n1)C)C(=O)NCc1nnc2n1CCCCC2)C
• InChI: InChI=1S/C16H23N7O/c1-11-12(9-18-16(19-11)22(2)3)15(24)17-10-14-21-20-13-7-5-4-6-8-23(13)14/h9H,4-8,10H2,1-3H3,(H,17,24)
• InChIKey: YBJNXBXHHOBAQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-4-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-4-methyl-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrimidine-5-carboxamide
• Synonyms: 2-(dimethylamino)-4-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.946768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22247843
• LogD (pH = 7.4): 0.22383344
• Log P: 0.22385085
• Molar Refractivity: 94.2088 cm^3
• Polarizability: 33.699978 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.28
• LOG S: -2.69
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 4