3-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N,N-dimethylthiolan-3-amine

• ChemBase ID: 432176
• Molecular Formular: C17H26N4S
• Molecular Mass: 318.48014
• Monoisotopic Mass: 318.18781785
• SMILES: n1c2c([nH]c1CNCC1(N(C)C)CCSC1)c(c(cc2)C)C
• Canonical SMILES: CN(C1(CNCc2nc3c([nH]2)c(C)c(cc3)C)CSCC1)C
• InChI: InChI=1S/C17H26N4S/c1-12-5-6-14-16(13(12)2)20-15(19-14)9-18-10-17(21(3)4)7-8-22-11-17/h5-6,18H,7-11H2,1-4H3,(H,19,20)
• InChIKey: NLDBJZWHOBFYOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N,N-dimethylthiolan-3-amine
• IUPAC Traditional name: 3-({[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}methyl)-N,N-dimethylthiolan-3-amine
• Synonyms: 3-({[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}methyl)-N,N-dimethyltetrahydrothiophen-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079612
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0554568
• LogD (pH = 7.4): 0.9877422
• Log P: 2.4970684
• Molar Refractivity: 95.2763 cm^3
• Polarizability: 38.33722 Å^3
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -3.15
• Polar Surface Area: 43.95 Å^2
• Rotatable Bonds: 5