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

• ChemBase编号: 588365
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1c(sc2c1ccc(C(=O)N1CCN(Cc3ncccc3C)CC1)c2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H22N4OS/c1-14-4-3-7-21-18(14)13-23-8-10-24(11-9-23)20(25)16-5-6-17-19(12-16)26-15(2)22-17/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: WJKOPYYCOGIIAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzothiazole
• IUPAC传统名: 2-methyl-6-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-1,3-benzothiazole
• 别名: 2-methyl-6-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0432673
• LogD (pH = 7.4): 2.473818
• Log P: 2.4833424
• 摩尔折射率: 103.466 cm^3
• 极化性: 40.68053 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -1.46
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3