1-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopentane-1-carboxamide

• ChemBase ID: 509410
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)C2(N)CCCC2)cccn1
• Canonical SMILES: O=C(C1(N)CCCC1)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-7-5-8-15(2)17(14)25-18-16(9-6-12-22-18)13-23-19(24)20(21)10-3-4-11-20/h5-9,12H,3-4,10-11,13,21H2,1-2H3,(H,23,24)
• InChIKey: VPYCUYNSSBFUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopentane-1-carboxamide
• Synonyms: 1-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.96207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6527195
• LogD (pH = 7.4): 2.1195889
• Log P: 3.480495
• Molar Refractivity: 98.2677 cm^3
• Polarizability: 38.185753 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.49
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5