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

• ChemBase ID: 589291
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: c12n(nc(c1)C(=O)NCCc1n3c(nn1)CCNCC3)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)NCCc1nnc2n1CCNCC2
• InChI: InChI=1S/C17H22N8O/c1-11-9-12(2)25-16(20-11)10-13(23-25)17(26)19-6-4-15-22-21-14-3-5-18-7-8-24(14)15/h9-10,18H,3-8H2,1-2H3,(H,19,26)
• InChIKey: XDRNKUXWHYACGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.924114
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.713681
• LogD (pH = 7.4): -2.23587
• Log P: -0.6795194
• Molar Refractivity: 109.13 cm^3
• Polarizability: 36.024727 Å^3
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.89
• LOG S: -2.33
• Polar Surface Area: 102.03 Å^2
• Rotatable Bonds: 4