({6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine

• ChemBase ID: 712481
• Molecular Formular: C19H23N5S
• Molecular Mass: 353.48442
• Monoisotopic Mass: 353.16741676
• SMILES: c1(nc2c(s1)cccc2)C1N(c2nc(nc(c2)CN(C)C)C)CCC1
• Canonical SMILES: CN(Cc1nc(C)nc(c1)N1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C19H23N5S/c1-13-20-14(12-23(2)3)11-18(21-13)24-10-6-8-16(24)19-22-15-7-4-5-9-17(15)25-19/h4-5,7,9,11,16H,6,8,10,12H2,1-3H3
• InChIKey: CBHBOXSFYLOIIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine
• IUPAC Traditional name: ({6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine
• Synonyms: ({6-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl}methyl)dimethylamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4393349
• LogD (pH = 7.4): 3.8457434
• Log P: 4.009694
• Molar Refractivity: 102.4059 cm^3
• Polarizability: 40.01962 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.26
• LOG S: -3.55
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4