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

• ChemBase ID: 474385
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1n2c(nn1)CCC2
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCc1nnc2n1CCC2)c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-13-14(2)25-27-18(21-12-19-24-23-17-9-6-10-26(17)19)11-16(22-20(13)27)15-7-4-3-5-8-15/h3-5,7-8,11,21H,6,9-10,12H2,1-2H3
• InChIKey: XARMXEQRZXJSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-phenyl-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-dimethyl-5-phenyl-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-dimethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.184724
• LogD (pH = 7.4): 2.1853626
• Log P: 2.1853707
• Molar Refractivity: 116.9609 cm^3
• Polarizability: 40.001385 Å^3
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.88
• Polar Surface Area: 72.93 Å^2
• Rotatable Bonds: 4