2-[4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

• ChemBase编号: 478037
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: c1(nc2c(s1)cccc2)N1CCN(c2c(c(ncn2)C)C)CCC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5S/c1-13-14(2)19-12-20-17(13)22-8-5-9-23(11-10-22)18-21-15-6-3-4-7-16(15)24-18/h3-4,6-7,12H,5,8-11H2,1-2H3
• InChIKey: RXPBAPQKICHZEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole
• 别名: 2-[4-(5,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5512602
• LogD (pH = 7.4): 4.008999
• Log P: 4.019704
• 摩尔折射率: 99.0551 cm^3
• 极化性: 37.696487 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.39
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 2