4-methyl-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-benzothiazol-2-amine

• ChemBase ID: 630524
• Molecular Formular: C20H25N5OS
• Molecular Mass: 383.5104
• Monoisotopic Mass: 383.17798145
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2cc3c(nc(s3)N)c(c2)C)CC1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C20H25N5OS/c1-12(2)25-9-6-22-18(25)14-4-7-24(8-5-14)19(26)15-10-13(3)17-16(11-15)27-20(21)23-17/h6,9-12,14H,4-5,7-8H2,1-3H3,(H2,21,23)
• InChIKey: HOKACDMVRJZOCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[4-(1-isopropylimidazol-2-yl)piperidine-1-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 6-{[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-4-methyl-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.79076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3508077
• LogD (pH = 7.4): 3.0220835
• Log P: 3.0515656
• Molar Refractivity: 108.4712 cm^3
• Polarizability: 41.67646 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.59
• LOG S: -3.35
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3