3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 840330
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1C(c3ncccc3)CCCC1)C)ncn2
• Canonical SMILES: O=C(N1CCCCC1c1ccccn1)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C20H24N6O/c1-14-16(15(2)26-20(24-14)22-13-23-26)9-10-19(27)25-12-6-4-8-18(25)17-7-3-5-11-21-17/h3,5,7,11,13,18H,4,6,8-10,12H2,1-2H3
• InChIKey: KTMCORMXTICFCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-1-[2-(pyridin-2-yl)piperidin-1-yl]propan-1-one
• Synonyms: 5,7-dimethyl-6-{3-oxo-3-[2-(2-pyridinyl)-1-piperidinyl]propyl}[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9025306
• LogD (pH = 7.4): 1.9166226
• Log P: 1.9168055
• Molar Refractivity: 114.6911 cm^3
• Polarizability: 38.953613 Å^3
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -1.45
• Polar Surface Area: 76.28 Å^2
• Rotatable Bonds: 4