3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-(isoquinolin-1-yl)benzamide

• ChemBase ID: 687279
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: N(c1nccc2c1cccc2)C(=O)c1cc(CN(Cc2ncc[nH]2)C)ccc1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)C(=O)Nc1nccc2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-27(15-20-23-11-12-24-20)14-16-5-4-7-18(13-16)22(28)26-21-19-8-3-2-6-17(19)9-10-25-21/h2-13H,14-15H2,1H3,(H,23,24)(H,25,26,28)
• InChIKey: MXJVGGPLFARULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-(isoquinolin-1-yl)benzamide
• IUPAC Traditional name: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-(isoquinolin-1-yl)benzamide
• Synonyms: 3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}-N-isoquinolin-1-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1888845
• LogD (pH = 7.4): 3.0058255
• Log P: 3.0519588
• Molar Refractivity: 111.6354 cm^3
• Polarizability: 43.038235 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.12
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 6