(2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine

• ChemBase ID: 491816
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: O1c2c(CC1CN(Cc1cnc(nc1)SCC)C)cccc2
• Canonical SMILES: CCSc1ncc(cn1)CN(CC1Cc2c(O1)cccc2)C
• InChI: InChI=1S/C17H21N3OS/c1-3-22-17-18-9-13(10-19-17)11-20(2)12-15-8-14-6-4-5-7-16(14)21-15/h4-7,9-10,15H,3,8,11-12H2,1-2H3
• InChIKey: OBODTGPAANTINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• IUPAC Traditional name: (2,3-dihydro-1-benzofuran-2-ylmethyl)({[2-(ethylsulfanyl)pyrimidin-5-yl]methyl})methylamine
• Synonyms: (2,3-dihydro-1-benzofuran-2-ylmethyl){[2-(ethylthio)pyrimidin-5-yl]methyl}methylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1219764
• LogD (pH = 7.4): 2.8247802
• Log P: 3.2948706
• Molar Refractivity: 92.2997 cm^3
• Polarizability: 35.495956 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -3.12
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 6