4-amino-N-(butan-2-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase ID: 517098
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: C(=O)(N(Cc1cnccc1)C(CC)C)c1cc(N)ccn1
• Canonical SMILES: CCC(N(C(=O)c1nccc(c1)N)Cc1cccnc1)C
• InChI: InChI=1S/C16H20N4O/c1-3-12(2)20(11-13-5-4-7-18-10-13)16(21)15-9-14(17)6-8-19-15/h4-10,12H,3,11H2,1-2H3,(H2,17,19)
• InChIKey: JLBGAYGDJSNPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(butan-2-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC Traditional name: 4-amino-N-(pyridin-3-ylmethyl)-N-(sec-butyl)pyridine-2-carboxamide
• Synonyms: 4-amino-N-(sec-butyl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2503781
• LogD (pH = 7.4): 1.4109101
• Log P: 1.4131962
• Molar Refractivity: 83.2484 cm^3
• Polarizability: 31.302528 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -1.09
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 5