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

• ChemBase ID: 401461
• Molecular Formular: C22H19N7
• Molecular Mass: 381.43316
• Monoisotopic Mass: 381.17019364
• SMILES: n1(c2c(CNCc3n(c4ncccn4)ccc3)cccn2)cnc2c1cccc2
• Canonical SMILES: c1cnc(nc1)n1cccc1CNCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C22H19N7/c1-2-9-20-19(8-1)27-16-29(20)21-17(6-3-10-24-21)14-23-15-18-7-4-13-28(18)22-25-11-5-12-26-22/h1-13,16,23H,14-15H2
• InChIKey: WIGATPUMYDKTIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.546153
• LogD (pH = 7.4): 2.3656037
• Log P: 3.437541
• Molar Refractivity: 132.2195 cm^3
• Polarizability: 43.706486 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.41
• LOG S: -3.9
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 6