N-(1H-1,3-benzodiazol-2-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase ID: 592516
• Molecular Formular: C15H17N5
• Molecular Mass: 267.32898
• Monoisotopic Mass: 267.14839557
• SMILES: n1c([nH]c2c1cccc2)CNc1nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1NCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C15H17N5/c1-3-11-8-16-10(2)18-15(11)17-9-14-19-12-6-4-5-7-13(12)20-14/h4-8H,3,9H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: QGXBLGLVEOXUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-5-ethyl-2-methylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.476416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0521076
• LogD (pH = 7.4): 2.8521366
• Log P: 2.8764677
• Molar Refractivity: 80.3463 cm^3
• Polarizability: 30.80977 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.9
• LOG S: -3.62
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 4