N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 522108
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c12nc(oc1ncnc2NCCCc1nc2c([nH]1)ccc(c2C)C)C
• Canonical SMILES: Cc1nc2c(o1)ncnc2NCCCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C18H20N6O/c1-10-6-7-13-15(11(10)2)24-14(23-13)5-4-8-19-17-16-18(21-9-20-17)25-12(3)22-16/h6-7,9H,4-5,8H2,1-3H3,(H,23,24)(H,19,20,21)
• InChIKey: SUOALYZVCSADJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.290861
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4644144
• LogD (pH = 7.4): 2.478669
• Log P: 2.590532
• Molar Refractivity: 96.6749 cm^3
• Polarizability: 37.16542 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.16
• LOG S: -5.46
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5