2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

• ChemBase编号: 429476
• 分子式: C17H21N5S
• 平均质量: 327.44714
• 单一同位素质量: 327.1517667
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(nc[nH]2)C)CCC1
• Canonical SMILES: Cc1nc[nH]c1CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H21N5S/c1-13-15(19-12-18-13)11-21-7-4-8-22(10-9-21)17-20-14-5-2-3-6-16(14)23-17/h2-3,5-6,12H,4,7-11H2,1H3,(H,18,19)
• InChIKey: NMJXBRUWXPKDOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole

理论计算性质

JChem

• Acid pKa: 14.055662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.092566445
• LogD (pH = 7.4): 1.920622
• Log P: 2.4702194
• 摩尔折射率: 93.9825 cm^3
• 极化性: 36.7702 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.86
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3