N-methyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase ID: 353190
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c(nccc1)NC)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: CNc1ncccc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C18H24N4O/c1-19-18-15(6-4-10-21-18)12-22(14-17-8-5-11-23-17)13-16-7-2-3-9-20-16/h2-4,6-7,9-10,17H,5,8,11-14H2,1H3,(H,19,21)
• InChIKey: LBJBGULQJLEWGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC Traditional name: N-methyl-3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine
• Synonyms: N-methyl-3-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}pyridin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8168295
• LogD (pH = 7.4): 1.7322288
• Log P: 1.7710674
• Molar Refractivity: 93.1393 cm^3
• Polarizability: 35.48444 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.85
• LOG S: -0.76
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7