2-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole

• ChemBase ID: 521116
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: n1c(sc2c1ccc(C(=O)N1CCN(c3c(cncc3)C)CCC1)c2)C
• Canonical SMILES: Cc1sc2c(n1)ccc(c2)C(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C20H22N4OS/c1-14-13-21-7-6-18(14)23-8-3-9-24(11-10-23)20(25)16-4-5-17-19(12-16)26-15(2)22-17/h4-7,12-13H,3,8-11H2,1-2H3
• InChIKey: ZYVADEYVNRDRRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-methyl-6-[4-(3-methylpyridin-4-yl)-1,4-diazepane-1-carbonyl]-1,3-benzothiazole
• Synonyms: 2-methyl-6-{[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6434581
• LogD (pH = 7.4): 1.7042032
• Log P: 2.6284773
• Molar Refractivity: 104.7395 cm^3
• Polarizability: 40.289955 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.75
• LOG S: -3.37
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2