1-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 419115
• 分子式: C15H24N4O2S
• 平均质量: 324.44166
• 单一同位素质量: 324.16199703
• SMILES: N1(C(=O)COC)CCN(Cc2cnc(nc2)SCC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C15H24N4O2S/c1-3-22-15-16-9-13(10-17-15)11-18-5-4-6-19(8-7-18)14(20)12-21-2/h9-10H,3-8,11-12H2,1-2H3
• InChIKey: JPZYXSBDQXVEPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-(methoxyacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.82484
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4265015
• LogD (pH = 7.4): 0.47094375
• Log P: 0.5110175
• 摩尔折射率: 90.4078 cm^3
• 极化性: 34.579952 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.13
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6