1-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 424657
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N1CCN(C(=O)C)CCC1)C1CNCCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H27N5O3S/c1-13(23)21-7-4-8-22(10-9-21)17-19-12-15(26(2,24)25)16(20-17)14-5-3-6-18-11-14/h12,14,18H,3-11H2,1-2H3
• InChIKey: RATIBZMXZPTYSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.604483
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.932582
• LogD (pH = 7.4): -2.6769862
• Log P: -0.7982969
• 摩尔折射率: 101.1563 cm^3
• 极化性: 39.019337 Å^3
• 极化表面积: 95.5 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.18
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 3