6-[ethyl(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 663251
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(N(CC)C)cc1
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)NCCCc1ccccn1)C
• InChI: InChI=1S/C17H22N4O/c1-3-21(2)16-10-9-14(13-20-16)17(22)19-12-6-8-15-7-4-5-11-18-15/h4-5,7,9-11,13H,3,6,8,12H2,1-2H3,(H,19,22)
• InChIKey: BOQLCGQVCMQXDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[ethyl(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[ethyl(methyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• Synonyms: 6-[ethyl(methyl)amino]-N-[3-(2-pyridinyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.622567
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8590175
• LogD (pH = 7.4): 2.0011396
• Log P: 2.0031457
• Molar Refractivity: 88.7548 cm^3
• Polarizability: 33.144157 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: 2.33
• LOG S: -4.91
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6