methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl})[1-(thiophen-2-yl)ethyl]amine

• ChemBase ID: 437544
• Molecular Formular: C15H21N3S
• Molecular Mass: 275.41234
• Monoisotopic Mass: 275.14561869
• SMILES: n1c(nccc1CN(C(c1sccc1)C)C)C(C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C15H21N3S/c1-11(2)15-16-8-7-13(17-15)10-18(4)12(3)14-6-5-9-19-14/h5-9,11-12H,10H2,1-4H3
• InChIKey: ODQSRQQWAOJAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(propan-2-yl)pyrimidin-4-yl]methyl})[1-(thiophen-2-yl)ethyl]amine
• IUPAC Traditional name: [(2-isopropylpyrimidin-4-yl)methyl](methyl)[1-(thiophen-2-yl)ethyl]amine
• Synonyms: N-[(2-isopropylpyrimidin-4-yl)methyl]-N-methyl-1-(2-thienyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2799892
• LogD (pH = 7.4): 3.7052245
• Log P: 3.8788784
• Molar Refractivity: 80.4899 cm^3
• Polarizability: 31.119196 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.48
• LOG S: -2.32
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5