[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine

• ChemBase ID: 603879
• Molecular Formular: C24H27N5
• Molecular Mass: 385.50468
• Monoisotopic Mass: 385.22664589
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NCc1cnc(nc1)c1cc(ccc1)C)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CNC(c1[nH]c2c(n1)cc(cc2)C)C(C)C
• InChI: InChI=1S/C24H27N5/c1-15(2)22(24-28-20-9-8-17(4)11-21(20)29-24)25-12-18-13-26-23(27-14-18)19-7-5-6-16(3)10-19/h5-11,13-15,22,25H,12H2,1-4H3,(H,28,29)
• InChIKey: GVKWRNPLLHEUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• IUPAC Traditional name: [2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})amine
• Synonyms: 2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)-N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.670006
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.652095
• LogD (pH = 7.4): 5.23798
• Log P: 5.5390177
• Molar Refractivity: 127.8034 cm^3
• Polarizability: 47.090622 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.97
• LOG S: -4.39
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6