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

• ChemBase ID: 827767
• Molecular Formular: C16H15ClN6O
• Molecular Mass: 342.7829
• Monoisotopic Mass: 342.09958681
• SMILES: n1c2c([nH]c1CCCNc1c3c(onc3C)ncn1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C16H15ClN6O/c1-9-14-15(19-8-20-16(14)24-23-9)18-6-2-3-13-21-11-5-4-10(17)7-12(11)22-13/h4-5,7-8H,2-3,6H2,1H3,(H,21,22)(H,18,19,20)
• InChIKey: LVVGREOJVDPSNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6686382
• LogD (pH = 7.4): 2.198175
• Log P: 2.212843
• Molar Refractivity: 92.6527 cm^3
• Polarizability: 35.518322 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: 2.56
• LOG S: -5.74
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5