5-iodo-N,N-dimethyl-4-(1-methylpiperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 62647
• 分子式: C12H19IN4
• 平均质量: 346.21053
• 单一同位素质量: 346.06544463
• SMILES: n1c(ncc(c1C1CN(CCC1)C)I)N(C)C
• Canonical SMILES: CN1CCCC(C1)c1nc(ncc1I)N(C)C
• InChI: InChI=1S/C12H19IN4/c1-16(2)12-14-7-10(13)11(15-12)9-5-4-6-17(3)8-9/h7,9H,4-6,8H2,1-3H3
• InChIKey: BZWJIPILGXGUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-iodo-N,N-dimethyl-4-(1-methylpiperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 5-iodo-N,N-dimethyl-4-(1-methylpiperidin-3-yl)pyrimidin-2-amine
• 别名: [5-Iodo-4-(1-methyl-piperidin-3-yl)-pyrimidin-2-yl]-dimethyl-amine

登记号

• MDL号: MFCD16621964
• PubChem SID: 162028386
• PubChem CID: 66509609

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1486602
• LogD (pH = 7.4): 2.42583
• Log P: 2.5394132
• 摩尔折射率: 80.6232 cm^3
• 极化性: 30.248835 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false