N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxypyrimidin-4-amine

• ChemBase ID: 530508
• Molecular Formular: C14H15N5O
• Molecular Mass: 269.3018
• Monoisotopic Mass: 269.12766013
• SMILES: n1c([nH]c2c1cccc2)CCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H15N5O/c1-20-14-8-13(16-9-17-14)15-7-6-12-18-10-4-2-3-5-11(10)19-12/h2-5,8-9H,6-7H2,1H3,(H,18,19)(H,15,16,17)
• InChIKey: JGVOEBAYRRZOJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxypyrimidin-4-amine
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-6-methoxypyrimidin-4-amine
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-6-methoxypyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435174
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1721277
• LogD (pH = 7.4): 1.8548054
• Log P: 1.8746679
• Molar Refractivity: 77.5558 cm^3
• Polarizability: 29.70597 Å^3
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -3.51
• Polar Surface Area: 75.72 Å^2
• Rotatable Bonds: 5