N,N-dimethyl-5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine

• ChemBase ID: 825413
• Molecular Formular: C19H25N5S
• Molecular Mass: 355.5003
• Monoisotopic Mass: 355.18306683
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2sc(nc2)N(C)C)CC1
• Canonical SMILES: CN(c1ncc(s1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H25N5S/c1-13-5-4-6-16-17(13)22-18(21-16)14-7-9-24(10-8-14)12-15-11-20-19(25-15)23(2)3/h4-6,11,14H,7-10,12H2,1-3H3,(H,21,22)
• InChIKey: NVKMABVZANQKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• IUPAC Traditional name: N,N-dimethyl-5-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-1,3-thiazol-2-amine
• Synonyms: N,N-dimethyl-5-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866594
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25244087
• LogD (pH = 7.4): 2.5786195
• Log P: 3.6906152
• Molar Refractivity: 103.6837 cm^3
• Polarizability: 40.362064 Å^3
• Polar Surface Area: 48.05 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: 2.33
• LOG S: -2.77
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 4