N3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 706016
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCNc1cnccc1)CC
• Canonical SMILES: CCc1cc(NCCCNc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6/c1-4-15-11-17(24-18(22-15)13(2)14(3)23-24)21-10-6-9-20-16-7-5-8-19-12-16/h5,7-8,11-12,20-21H,4,6,9-10H2,1-3H3
• InChIKey: PZOGNWRQPBKPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-{5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: (5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)[3-(3-pyridinylamino)propyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4990004
• LogD (pH = 7.4): 1.8021326
• Log P: 1.8085257
• Molar Refractivity: 109.0631 cm^3
• Polarizability: 36.00842 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.2
• LOG S: -3.44
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 7