N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-chloropyridazin-3-amine

• ChemBase ID: 858611
• Molecular Formular: C17H13ClN6
• Molecular Mass: 336.77832
• Monoisotopic Mass: 336.08902213
• SMILES: n1(c2c(CNc3nnc(Cl)cc3)cccn2)cnc2c1cccc2
• Canonical SMILES: Clc1ccc(nn1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C17H13ClN6/c18-15-7-8-16(23-22-15)20-10-12-4-3-9-19-17(12)24-11-21-13-5-1-2-6-14(13)24/h1-9,11H,10H2,(H,20,23)
• InChIKey: YOKQEAQNSZHHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-chloropyridazin-3-amine
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-6-chloropyridazin-3-amine
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-6-chloropyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.119371
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7914739
• LogD (pH = 7.4): 2.93418
• Log P: 2.9364119
• Molar Refractivity: 106.8111 cm^3
• Polarizability: 36.0695 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.22
• LOG S: -3.55
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4