6-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 555100
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1oc(cc1CCC)CNC(=O)c1cnc(N(Cc2ncccc2)C)cc1
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N(Cc1ccccn1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-6-16-11-18(27-24-16)13-23-20(26)15-8-9-19(22-12-15)25(2)14-17-7-4-5-10-21-17/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,23,26)
• InChIKey: VMGUNPZZPXOARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-[methyl(pyridin-2-ylmethyl)amino]-N-[(3-propylisoxazol-5-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267913
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3046772
• LogD (pH = 7.4): 2.4047558
• Log P: 2.406158
• Molar Refractivity: 104.3033 cm^3
• Polarizability: 38.649323 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -3.01
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 8