3-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

• ChemBase ID: 726901
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: c1(c(nccc1)NC)CN(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(Cc1cccnc1NC)Cc1ccncc1)C
• InChI: InChI=1S/C17H24N4/c1-4-14(2)21(12-15-7-10-19-11-8-15)13-16-6-5-9-20-17(16)18-3/h5-11,14H,4,12-13H2,1-3H3,(H,18,20)
• InChIKey: MVILMCJTIDQDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(butan-2-yl)(pyridin-4-ylmethyl)amino]methyl}-N-methylpyridin-2-amine
• IUPAC Traditional name: N-methyl-3-{[(pyridin-4-ylmethyl)(sec-butyl)amino]methyl}pyridin-2-amine
• Synonyms: 3-{[sec-butyl(pyridin-4-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.128553
• LogD (pH = 7.4): 1.6792753
• Log P: 2.566912
• Molar Refractivity: 89.0982 cm^3
• Polarizability: 33.700504 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -1.18
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7