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

• ChemBase ID: 728966
• Molecular Formular: C17H18N4S
• Molecular Mass: 310.41662
• Monoisotopic Mass: 310.1252176
• SMILES: c1(nc2c(s1)cccc2)C1N(Cc2c(nccc2)N)CCC1
• Canonical SMILES: Nc1ncccc1CN1CCCC1c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4S/c18-16-12(5-3-9-19-16)11-21-10-4-7-14(21)17-20-13-6-1-2-8-15(13)22-17/h1-3,5-6,8-9,14H,4,7,10-11H2,(H2,18,19)
• InChIKey: DWQWLLRNLYGVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0094992
• LogD (pH = 7.4): 2.7404816
• Log P: 3.018121
• Molar Refractivity: 89.7543 cm^3
• Polarizability: 35.476757 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -2.54
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 3