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

• ChemBase编号: 367720
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H23N5S/c1-2-18-20-9-8-15(21-18)14-23-10-5-11-24(13-12-23)19-22-16-6-3-4-7-17(16)25-19/h3-4,6-9H,2,5,10-14H2,1H3
• InChIKey: GAVOTWAMVQPQHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-ethylpyrimidin-4-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[(2-ethylpyrimidin-4-yl)methyl]-1,4-diazepan-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[(2-ethylpyrimidin-4-yl)methyl]-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): 2.4967287
• LogD (pH = 7.4): 3.8368862
• Log P: 3.9723523
• 摩尔折射率: 101.9521 cm^3
• 极化性: 40.011044 Å^3
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.46
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4