N2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase ID: 443929
• Molecular Formular: C16H20N6
• Molecular Mass: 296.3702
• Monoisotopic Mass: 296.17494467
• SMILES: n12c(nc(cc1NCCNc1c(cncc1)C)C)cc(n2)C
• Canonical SMILES: Cc1cc(NCCNc2ccncc2C)n2c(n1)cc(n2)C
• InChI: InChI=1S/C16H20N6/c1-11-10-17-5-4-14(11)18-6-7-19-15-8-12(2)20-16-9-13(3)21-22(15)16/h4-5,8-10,19H,6-7H2,1-3H3,(H,17,18)
• InChIKey: VYBMLGJYNLVHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-{2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• Synonyms: (2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl){2-[(3-methyl-4-pyridinyl)amino]ethyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.063059695
• LogD (pH = 7.4): 0.11581916
• Log P: 1.04803
• Molar Refractivity: 99.5708 cm^3
• Polarizability: 32.326 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.72
• LOG S: -3.69
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 5