6-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2H-1,3-benzodioxol-5-amine

• ChemBase ID: 571530
• Molecular Formular: C15H14N4O2
• Molecular Mass: 282.29726
• Monoisotopic Mass: 282.11167571
• SMILES: c12n(ncc1CNc1cc3c(cc1C)OCO3)cccn2
• Canonical SMILES: Cc1cc2OCOc2cc1NCc1cnn2c1nccc2
• InChI: InChI=1S/C15H14N4O2/c1-10-5-13-14(21-9-20-13)6-12(10)17-7-11-8-18-19-4-2-3-16-15(11)19/h2-6,8,17H,7,9H2,1H3
• InChIKey: CMYWKHGFFWCYEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2H-1,3-benzodioxol-5-amine
• IUPAC Traditional name: 6-methyl-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-2H-1,3-benzodioxol-5-amine
• Synonyms: (6-methyl-1,3-benzodioxol-5-yl)(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.969621
• LogD (pH = 7.4): 1.9866571
• Log P: 1.9868788
• Molar Refractivity: 89.3881 cm^3
• Polarizability: 29.200342 Å^3
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.06
• Polar Surface Area: 60.68 Å^2
• Rotatable Bonds: 3