1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-4-methyl-1,4-diazepane

• ChemBase编号: 612571
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N1CCN(CCC1)C)C1CNCCC1
• Canonical SMILES: CN1CCCN(CC1)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H27N5O2S/c1-20-7-4-8-21(10-9-20)16-18-12-14(24(2,22)23)15(19-16)13-5-3-6-17-11-13/h12-13,17H,3-11H2,1-2H3
• InChIKey: PLTFBSIYBBLOTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-4-methyl-1,4-diazepane
• IUPAC传统名: 1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]-4-methyl-1,4-diazepane
• 别名: 1-methyl-4-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 19.604485
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -4.3701944
• LogD (pH = 7.4): -1.980466
• Log P: -0.025191287
• 摩尔折射率: 96.8851 cm^3
• 极化性: 37.456303 Å^3
• 极化表面积: 78.43 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: 0.46
• LOG S: -1.16
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3