5-iodo-4-(1-methanesulfonylpiperidin-4-yl)-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 62785
• 分子式: C12H19IN4O2S
• 平均质量: 410.27433
• 单一同位素质量: 410.02734487
• SMILES: S(=O)(=O)(N1CCC(c2nc(ncc2I)N(C)C)CC1)C
• Canonical SMILES: Ic1cnc(nc1C1CCN(CC1)S(=O)(=O)C)N(C)C
• InChI: InChI=1S/C12H19IN4O2S/c1-16(2)12-14-8-10(13)11(15-12)9-4-6-17(7-5-9)20(3,18)19/h8-9H,4-7H2,1-3H3
• InChIKey: BSDFGWHWMUQSGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-iodo-4-(1-methanesulfonylpiperidin-4-yl)-N,N-dimethylpyrimidin-2-amine
• IUPAC传统名: 5-iodo-4-(1-methanesulfonylpiperidin-4-yl)-N,N-dimethylpyrimidin-2-amine
• 别名: [5-Iodo-4-(1-methanesulfonyl-piperidin-4-yl)-pyrimidin-2-yl]-dimethyl-amine

登记号

• MDL号: MFCD16621985
• PubChem SID: 162028524
• PubChem CID: 66509631

理论计算性质

• Log P: 1.105439
• 摩尔折射率: 88.6494 cm^3
• 极化性: 34.299896 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1052934
• LogD (pH = 7.4): 1.1054372

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false