N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase ID: 341347
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c1(c(CNC(=O)CC2NC(=O)CC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H25N5O2/c1-25(12-9-16-6-2-3-10-21-16)20-15(5-4-11-22-20)14-23-19(27)13-17-7-8-18(26)24-17/h2-6,10-11,17H,7-9,12-14H2,1H3,(H,23,27)(H,24,26)
• InChIKey: WYHMESYTMMVSKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2-(5-oxopyrrolidin-2-yl)acetamide
• Synonyms: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2-(5-oxopyrrolidin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.073056
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31842607
• LogD (pH = 7.4): 0.6160631
• Log P: 0.64647466
• Molar Refractivity: 103.2617 cm^3
• Polarizability: 39.296394 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.86
• LOG S: -1.16
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 8