(2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})propylamine

• ChemBase ID: 367786
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(ncc(cn1)CN(CCOC)CCC)c1cc(ccc1)C
• Canonical SMILES: COCCN(Cc1cnc(nc1)c1cccc(c1)C)CCC
• InChI: InChI=1S/C18H25N3O/c1-4-8-21(9-10-22-3)14-16-12-19-18(20-13-16)17-7-5-6-15(2)11-17/h5-7,11-13H,4,8-10,14H2,1-3H3
• InChIKey: HCHLNJTWZWWTGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})propylamine
• IUPAC Traditional name: (2-methoxyethyl)({[2-(3-methylphenyl)pyrimidin-5-yl]methyl})propylamine
• Synonyms: (2-methoxyethyl){[2-(3-methylphenyl)pyrimidin-5-yl]methyl}propylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9567662
• LogD (pH = 7.4): 2.74425
• Log P: 3.5537772
• Molar Refractivity: 102.0334 cm^3
• Polarizability: 35.718117 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.28
• LOG S: -3.18
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 8