2-(methylamino)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 856031
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(C(=O)NCC2CN(Cc3cnccc3)CC2)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O/c1-20-18-7-3-2-6-17(18)19(24)22-12-16-8-10-23(14-16)13-15-5-4-9-21-11-15/h2-7,9,11,16,20H,8,10,12-14H2,1H3,(H,22,24)
• InChIKey: KELIDHKUUCVGDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 2-(methylamino)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 2-(methylamino)-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.370203
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0729414
• LogD (pH = 7.4): 0.6869981
• Log P: 1.7615359
• Molar Refractivity: 98.2519 cm^3
• Polarizability: 36.684433 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -1.74
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6