N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-chloropyridin-2-amine

• ChemBase ID: 492171
• Molecular Formular: C18H14ClN5
• Molecular Mass: 335.79026
• Monoisotopic Mass: 335.09377315
• SMILES: n1(c2c(CNc3ncccc3Cl)cccn2)cnc2c1cccc2
• Canonical SMILES: Clc1cccnc1NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H14ClN5/c19-14-6-4-9-20-17(14)22-11-13-5-3-10-21-18(13)24-12-23-15-7-1-2-8-16(15)24/h1-10,12H,11H2,(H,20,22)
• InChIKey: ZDVBVFDCWWZUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-chloropyridin-2-amine
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-3-chloropyridin-2-amine
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-3-chloropyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.489925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4637542
• LogD (pH = 7.4): 3.6925473
• Log P: 3.6960046
• Molar Refractivity: 105.8865 cm^3
• Polarizability: 36.90995 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.45
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 4