N'1-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 577926
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: C1(CC1)(C(=O)NCc1c(N(Cc2ccccc2)C)nccc1)C(=O)N
• Canonical SMILES: O=C(C1(CC1)C(=O)N)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H22N4O2/c1-23(13-14-6-3-2-4-7-14)16-15(8-5-11-21-16)12-22-18(25)19(9-10-19)17(20)24/h2-8,11H,9-10,12-13H2,1H3,(H2,20,24)(H,22,25)
• InChIKey: CAPNNRXBUJEMNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-({2-[benzyl(methyl)amino]-3-pyridinyl}methyl)-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1591387
• LogD (pH = 7.4): 1.8240408
• Log P: 1.8477235
• Molar Refractivity: 96.6126 cm^3
• Polarizability: 36.579155 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -3.47
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 7