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

• ChemBase ID: 634749
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCCNc1cnccc1)C
• Canonical SMILES: Cc1cc(NCCCNc2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H22N6/c1-12-10-16(23-17(21-12)13(2)14(3)22-23)20-9-5-8-19-15-6-4-7-18-11-15/h4,6-7,10-11,19-20H,5,8-9H2,1-3H3
• InChIKey: YPGLQWUZOXVCTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(pyridin-3-yl)-N3-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}propane-1,3-diamine
• IUPAC Traditional name: N1-(pyridin-3-yl)-N3-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}propane-1,3-diamine
• Synonyms: N-pyridin-3-yl-N'-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.79845774
• LogD (pH = 7.4): 1.1015966
• Log P: 1.1079898
• Molar Refractivity: 104.4362 cm^3
• Polarizability: 34.16736 Å^3
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.67
• LOG S: -2.89
• Polar Surface Area: 67.14 Å^2
• Rotatable Bonds: 6