N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase ID: 705375
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2cc(SC)ccc2)C)ncc1
• Canonical SMILES: CSc1cccc(c1)CN(c1nccc(n1)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C19H23N5S/c1-13-18(14(2)24(4)22-13)17-9-10-20-19(21-17)23(3)12-15-7-6-8-16(11-15)25-5/h6-11H,12H2,1-5H3
• InChIKey: HAEDPJFMAJBMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC Traditional name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• Synonyms: N-methyl-N-[3-(methylthio)benzyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9784954
• LogD (pH = 7.4): 3.9810896
• Log P: 3.9811227
• Molar Refractivity: 117.8772 cm^3
• Polarizability: 40.91016 Å^3
• Polar Surface Area: 46.84 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: 3.27
• LOG S: -4.57
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5