5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2-(propan-2-yl)pyrimidine

• ChemBase ID: 634976
• Molecular Formular: C14H15N5
• Molecular Mass: 253.3024
• Monoisotopic Mass: 253.13274551
• SMILES: n12c(nnc1cccc2C)c1cnc(nc1)C(C)C
• Canonical SMILES: CC(c1ncc(cn1)c1nnc2n1c(C)ccc2)C
• InChI: InChI=1S/C14H15N5/c1-9(2)13-15-7-11(8-16-13)14-18-17-12-6-4-5-10(3)19(12)14/h4-9H,1-3H3
• InChIKey: ZFNKYOAIZDDINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-5-{5-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl}pyrimidine
• Synonyms: 3-(2-isopropyl-5-pyrimidinyl)-5-methyl[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.834705
• LogD (pH = 7.4): 1.8348292
• Log P: 1.8348308
• Molar Refractivity: 86.894 cm^3
• Polarizability: 28.10171 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.41
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 2