N,4-dimethyl-5-[3-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase ID: 368384
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4C)CCC2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2C)C
• InChI: InChI=1S/C19H23N5OS/c1-11-6-4-8-14-15(11)23-17(22-14)13-7-5-9-24(10-13)18(25)16-12(2)21-19(20-3)26-16/h4,6,8,13H,5,7,9-10H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: VLSURSNUJMCINE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.237515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3573036
• LogD (pH = 7.4): 2.6924145
• Log P: 2.6992226
• Molar Refractivity: 104.2155 cm^3
• Polarizability: 39.836098 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.22
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3