methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase ID: 430367
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: c1(ncc(cn1)CNC(C(=O)OC)CCSC)c1cc(ccc1)C
• Canonical SMILES: CSCCC(C(=O)OC)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C18H23N3O2S/c1-13-5-4-6-15(9-13)17-20-11-14(12-21-17)10-19-16(7-8-24-3)18(22)23-2/h4-6,9,11-12,16,19H,7-8,10H2,1-3H3
• InChIKey: JKMATJIUNFJNRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-4-(methylsulfanyl)butanoate
• Synonyms: methyl 2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-4-(methylthio)butanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9241302
• LogD (pH = 7.4): 3.1672368
• Log P: 3.1714125
• Molar Refractivity: 108.8589 cm^3
• Polarizability: 38.81951 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -2.67
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 9