N-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanamide

• ChemBase ID: 838111
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: C(C(=O)NC)C(N(Cc1ccncc1)C)C
• Canonical SMILES: CNC(=O)CC(N(Cc1ccncc1)C)C
• InChI: InChI=1S/C12H19N3O/c1-10(8-12(16)13-2)15(3)9-11-4-6-14-7-5-11/h4-7,10H,8-9H2,1-3H3,(H,13,16)
• InChIKey: PZWHDYIDCRUOLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanamide
• IUPAC Traditional name: N-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanamide
• Synonyms: N-methyl-3-[methyl(pyridin-4-ylmethyl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.838516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.816744
• LogD (pH = 7.4): -1.1263001
• Log P: 0.24527468
• Molar Refractivity: 64.3655 cm^3
• Polarizability: 25.050001 Å^3
• Polar Surface Area: 45.23 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: 0.23
• LOG S: -1.03
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5