N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-3-carboxamide

• ChemBase ID: 680613
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(C(=O)NCc2c(N(CCc3ncccc3)C)nccc2)cscc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1cscc1)CCc1ccccn1
• InChI: InChI=1S/C19H20N4OS/c1-23(11-7-17-6-2-3-9-20-17)18-15(5-4-10-21-18)13-22-19(24)16-8-12-25-14-16/h2-6,8-10,12,14H,7,11,13H2,1H3,(H,22,24)
• InChIKey: MJJCEJSNBKRWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-3-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]thiophene-3-carboxamide
• Synonyms: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.883974
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8977406
• LogD (pH = 7.4): 2.8321843
• Log P: 2.8625915
• Molar Refractivity: 100.9696 cm^3
• Polarizability: 37.641254 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.97
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 7