3-{[2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase ID: 695649
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(c2c(onc2C)ncn1)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: Cc1noc2c1c(ncn2)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H21N7O/c1-14-17-19(23-13-24-20(17)28-25-14)26-8-3-5-16(12-26)18-22-7-9-27(18)11-15-4-2-6-21-10-15/h2,4,6-7,9-10,13,16H,3,5,8,11-12H2,1H3
• InChIKey: WHCQBEHFQXRLIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC Traditional name: 3-{[2-(1-{3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• Synonyms: 3-methyl-4-{3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}isoxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.70580536
• LogD (pH = 7.4): 1.6883368
• Log P: 1.7951734
• Molar Refractivity: 106.1683 cm^3
• Polarizability: 39.563374 Å^3
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.33
• LOG S: -2.23
• Polar Surface Area: 85.76 Å^2
• Rotatable Bonds: 4