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

• ChemBase ID: 432997
• Molecular Formular: C17H25N3S
• Molecular Mass: 303.4655
• Monoisotopic Mass: 303.17691882
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC1CCSCC1)C(C)C
• Canonical SMILES: CC(C(c1nc2c([nH]1)ccc(c2)C)NC1CCSCC1)C
• InChI: InChI=1S/C17H25N3S/c1-11(2)16(18-13-6-8-21-9-7-13)17-19-14-5-4-12(3)10-15(14)20-17/h4-5,10-11,13,16,18H,6-9H2,1-3H3,(H,19,20)
• InChIKey: DVAQGAKYMSORIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]thian-4-amine
• IUPAC Traditional name: N-[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]thian-4-amine
• Synonyms: N-[2-methyl-1-(5-methyl-1H-benzimidazol-2-yl)propyl]tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.670688
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7136749
• LogD (pH = 7.4): 2.240175
• Log P: 3.7133603
• Molar Refractivity: 90.5273 cm^3
• Polarizability: 36.898296 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.35
• LOG S: -3.27
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 4