N-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)acetamide

• ChemBase编号: 609740
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCNC(=O)C)C1CNCCC1
• Canonical SMILES: CC(=O)NCCNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C14H23N5O3S/c1-10(20)16-6-7-17-14-18-9-12(23(2,21)22)13(19-14)11-4-3-5-15-8-11/h9,11,15H,3-8H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: DVCMXMZQBNQTEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]amino}ethyl)acetamide
• 别名: N-(2-{[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]amino}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.977148
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.680453
• LogD (pH = 7.4): -3.4264917
• Log P: -1.5456735
• 摩尔折射率: 89.1284 cm^3
• 极化性: 34.241734 Å^3
• 极化表面积: 113.08 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: 6
• 质子供体: 3
• Log P: -2.13
• LOG S: -1.18
• 极化表面积: 113.08 Å^2
• 可自由旋转的化学键: 6