N,N-dimethyl-3-({[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-amine

• ChemBase ID: 325376
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(CNCc2cc3c(cc2C)OCO3)cccn1)N(C)C
• Canonical SMILES: Cc1cc2OCOc2cc1CNCc1cccnc1N(C)C
• InChI: InChI=1S/C17H21N3O2/c1-12-7-15-16(22-11-21-15)8-14(12)10-18-9-13-5-4-6-19-17(13)20(2)3/h4-8,18H,9-11H2,1-3H3
• InChIKey: FBMOTQJPZVVEHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-({[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-amine
• IUPAC Traditional name: N,N-dimethyl-3-({[(6-methyl-2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)pyridin-2-amine
• Synonyms: N,N-dimethyl-3-({[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino}methyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1883003
• LogD (pH = 7.4): 1.9592122
• Log P: 2.8775516
• Molar Refractivity: 87.3119 cm^3
• Polarizability: 33.275208 Å^3
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -2.64
• Polar Surface Area: 46.62 Å^2
• Rotatable Bonds: 4