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

• ChemBase ID: 424137
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(c(CNC(=O)C2OCCCC2)cccn1)N(CCc1ncccc1)C
• Canonical SMILES: O=C(C1CCCCO1)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C20H26N4O2/c1-24(13-10-17-8-2-4-11-21-17)19-16(7-6-12-22-19)15-23-20(25)18-9-3-5-14-26-18/h2,4,6-8,11-12,18H,3,5,9-10,13-15H2,1H3,(H,23,25)
• InChIKey: RYYWVQRMPKVEPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]oxane-2-carboxamide
• IUPAC Traditional name: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]oxane-2-carboxamide
• Synonyms: N-[(2-{methyl[2-(2-pyridinyl)ethyl]amino}-3-pyridinyl)methyl]tetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.783686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.151282
• LogD (pH = 7.4): 2.085765
• Log P: 2.1161761
• Molar Refractivity: 101.534 cm^3
• Polarizability: 38.772186 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.6
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7