(1H-1,3-benzodiazol-2-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase ID: 514253
• Molecular Formular: C16H20N4S
• Molecular Mass: 300.4218
• Monoisotopic Mass: 300.14086766
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc2c([nH]1)cccc2)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(Cc1nc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C16H20N4S/c1-10(16-11(2)21-12(3)17-16)20(4)9-15-18-13-7-5-6-8-14(13)19-15/h5-8,10H,9H2,1-4H3,(H,18,19)
• InChIKey: AJUCJKMNLPUNAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-1,3-benzodiazol-2-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC Traditional name: (1H-1,3-benzodiazol-2-ylmethyl)[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• Synonyms: (1H-benzimidazol-2-ylmethyl)[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.48017
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.497061
• LogD (pH = 7.4): 3.0612965
• Log P: 3.0764947
• Molar Refractivity: 86.1279 cm^3
• Polarizability: 34.43152 Å^3
• Polar Surface Area: 44.81 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: 3.21
• LOG S: -3.12
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4