2,3,5-trimethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 411466
• Molecular Formular: C15H19N7
• Molecular Mass: 297.35826
• Monoisotopic Mass: 297.17019364
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1n2c(nn1)CCC2)C
• Canonical SMILES: Cc1cc(NCc2nnc3n2CCC3)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C15H19N7/c1-9-7-13(22-15(17-9)10(2)11(3)20-22)16-8-14-19-18-12-5-4-6-21(12)14/h7,16H,4-6,8H2,1-3H3
• InChIKey: ZHMYWYZPCSXHCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,3,5-trimethyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2829656
• LogD (pH = 7.4): 0.28365633
• Log P: 0.28366512
• Molar Refractivity: 96.7882 cm^3
• Polarizability: 30.837757 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.05
• LOG S: -2.27
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 3