4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 504396
• Molecular Formular: C16H18N4S2
• Molecular Mass: 330.47092
• Monoisotopic Mass: 330.0972886
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2nc(sc2)NC)CCC1
• Canonical SMILES: CNc1scc(n1)CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H18N4S2/c1-17-16-18-11(10-21-16)9-20-8-4-6-13(20)15-19-12-5-2-3-7-14(12)22-15/h2-3,5,7,10,13H,4,6,8-9H2,1H3,(H,17,18)
• InChIKey: ADBBGZLNRYSTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-{[2-(1,3-benzothiazol-2-yl)-1-pyrrolidinyl]methyl}-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.354918
• LogD (pH = 7.4): 3.3193545
• Log P: 3.3675547
• Molar Refractivity: 91.2506 cm^3
• Polarizability: 35.96426 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.4
• LOG S: -2.65
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4