2-(1H-pyrazol-1-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane

• ChemBase ID: 565148
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(Cn2nccc2)OCCC1)C
• Canonical SMILES: Cc1cc(N2CCCOC(C2)Cn2cccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H24N6O/c1-13-10-17(24-18(20-13)14(2)15(3)21-24)22-7-5-9-25-16(11-22)12-23-8-4-6-19-23/h4,6,8,10,16H,5,7,9,11-12H2,1-3H3
• InChIKey: JFPPKEKLVOLLHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
• IUPAC Traditional name: 2-(pyrazol-1-ylmethyl)-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,4-oxazepane
• Synonyms: 2,3,5-trimethyl-7-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7568269
• LogD (pH = 7.4): 1.7572708
• Log P: 1.7572765
• Molar Refractivity: 118.2822 cm^3
• Polarizability: 36.155304 Å^3
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.69
• LOG S: -3.13
• Polar Surface Area: 60.48 Å^2
• Rotatable Bonds: 3