4-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine

• ChemBase编号: 822454
• 分子式: C18H22N6S2
• 平均质量: 386.53748
• 单一同位素质量: 386.13473673
• SMILES: n1c(N2CCC(c3n(ccn3)CC)CC2)cc(nc1N)Sc1sccc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)c1cc(nc(n1)N)Sc1cccs1
• InChI: InChI=1S/C18H22N6S2/c1-2-23-10-7-20-17(23)13-5-8-24(9-6-13)14-12-15(22-18(19)21-14)26-16-4-3-11-25-16/h3-4,7,10-13H,2,5-6,8-9H2,1H3,(H2,19,21,22)
• InChIKey: KMSNWGSOKPQOID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-6-(thiophen-2-ylsulfanyl)pyrimidin-2-amine
• 别名: 4-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-(2-thienylthio)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.474258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.370157
• LogD (pH = 7.4): 4.0133615
• Log P: 4.186523
• 摩尔折射率: 110.2111 cm^3
• 极化性: 40.550224 Å^3
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -5.41
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 5