N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]thiolan-3-amine

• ChemBase ID: 611012
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: n1c2c([nH]c1CCCNC1CCSC1)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCNC1CSCC1
• InChI: InChI=1S/C16H23N3S/c1-11-5-6-14-16(12(11)2)19-15(18-14)4-3-8-17-13-7-9-20-10-13/h5-6,13,17H,3-4,7-10H2,1-2H3,(H,18,19)
• InChIKey: ZVCOUSKGODAPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]thiolan-3-amine
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]thiolan-3-amine
• Synonyms: N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]tetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1468745
• LogD (pH = 7.4): 0.5307088
• Log P: 3.080329
• Molar Refractivity: 86.822 cm^3
• Polarizability: 34.890205 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.88
• LOG S: -2.76
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 5