N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 701045
• Molecular Formular: C15H14N4O3
• Molecular Mass: 298.29666
• Monoisotopic Mass: 298.10659033
• SMILES: c12nc(oc1ncnc2NCC1Oc2c(OC1)cccc2)C
• Canonical SMILES: Cc1oc2c(n1)c(NCC1COc3c(O1)cccc3)ncn2
• InChI: InChI=1S/C15H14N4O3/c1-9-19-13-14(17-8-18-15(13)21-9)16-6-10-7-20-11-4-2-3-5-12(11)22-10/h2-5,8,10H,6-7H2,1H3,(H,16,17,18)
• InChIKey: GGTUMRSHYMKQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3284752
• LogD (pH = 7.4): 1.3287346
• Log P: 1.328738
• Molar Refractivity: 79.0046 cm^3
• Polarizability: 30.066324 Å^3
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -3.49
• Polar Surface Area: 82.3 Å^2
• Rotatable Bonds: 3