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

• ChemBase ID: 521522
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(NC(=O)c2cc(CN(C3CC3)Cc3n(ccn3)C)ccc2)n(ccn1)C
• Canonical SMILES: O=C(c1cccc(c1)CN(C1CC1)Cc1nccn1C)Nc1nccn1C
• InChI: InChI=1S/C20H24N6O/c1-24-10-8-21-18(24)14-26(17-6-7-17)13-15-4-3-5-16(12-15)19(27)23-20-22-9-11-25(20)2/h3-5,8-12,17H,6-7,13-14H2,1-2H3,(H,22,23,27)
• InChIKey: RGYWYSRUTJYAHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.337048
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.282482
• LogD (pH = 7.4): 2.1202848
• Log P: 2.1643937
• Molar Refractivity: 106.4613 cm^3
• Polarizability: 39.68562 Å^3
• Polar Surface Area: 67.98 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -2.98
• Polar Surface Area: 67.98 Å^2