2-methyl-6-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine

• ChemBase ID: 575412
• Molecular Formular: C17H22N6
• Molecular Mass: 310.39678
• Monoisotopic Mass: 310.19059473
• SMILES: n12c(nnc1CCCNc1nc(nc(c1)C(C)C)C)cccc2
• Canonical SMILES: Cc1nc(NCCCc2nnc3n2cccc3)cc(n1)C(C)C
• InChI: InChI=1S/C17H22N6/c1-12(2)14-11-15(20-13(3)19-14)18-9-6-8-17-22-21-16-7-4-5-10-23(16)17/h4-5,7,10-12H,6,8-9H2,1-3H3,(H,18,19,20)
• InChIKey: RWHQBQJFDNGKTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(propan-2-yl)-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-isopropyl-2-methyl-N-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)pyrimidin-4-amine
• Synonyms: 6-isopropyl-2-methyl-N-(3-[1,2,4]triazolo[4,3-a]pyridin-3-ylpropyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0752543
• LogD (pH = 7.4): 2.2722547
• Log P: 2.3679855
• Molar Refractivity: 95.1355 cm^3
• Polarizability: 34.001198 Å^3
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -3.59
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 6