3-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)-N-(3-methylpyridin-2-yl)benzamide

• ChemBase ID: 321607
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N(C(=O)c1cc(CN(CC2(CN(CC2)C)C)C)ccc1)c1ncccc1C
• Canonical SMILES: CN(CC1(C)CCN(C1)C)Cc1cccc(c1)C(=O)Nc1ncccc1C
• InChI: InChI=1S/C22H30N4O/c1-17-7-6-11-23-20(17)24-21(27)19-9-5-8-18(13-19)14-26(4)16-22(2)10-12-25(3)15-22/h5-9,11,13H,10,12,14-16H2,1-4H3,(H,23,24,27)
• InChIKey: UVWDMZKEEOPDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)-N-(3-methylpyridin-2-yl)benzamide
• IUPAC Traditional name: 3-({[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino}methyl)-N-(3-methylpyridin-2-yl)benzamide
• Synonyms: 3-{[[(1,3-dimethylpyrrolidin-3-yl)methyl](methyl)amino]methyl}-N-(3-methylpyridin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.934206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4672108
• LogD (pH = 7.4): 1.1250569
• Log P: 3.4734805
• Molar Refractivity: 113.2442 cm^3
• Polarizability: 42.71865 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.37
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6