N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 491893
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)N)C(C(=O)NCc2c(N(Cc3ccccc3)C)nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)N)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-24(14-15-7-3-2-4-8-15)18-16(9-5-11-22-18)13-23-19(26)17-10-6-12-25(17)20(21)27/h2-5,7-9,11,17H,6,10,12-14H2,1H3,(H2,21,27)(H,23,26)
• InChIKey: OBHWPUSZKSSXFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide
• Synonyms: N~2~-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.887709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.841181
• LogD (pH = 7.4): 1.5060815
• Log P: 1.5297639
• Molar Refractivity: 104.8362 cm^3
• Polarizability: 39.559948 Å^3
• Polar Surface Area: 91.56 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: 0.15
• LOG S: -3.32
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 6