4-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase编号: 594089
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: n1c(N2CCC(c3n(ccn3)CC)CC2)cc(nc1N)C
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H22N6/c1-3-20-9-6-17-14(20)12-4-7-21(8-5-12)13-10-11(2)18-15(16)19-13/h6,9-10,12H,3-5,7-8H2,1-2H3,(H2,16,18,19)
• InChIKey: NDIBCUNPJIYKNO-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-methylpyrimidin-2-amine
• IUPAC传统名: 4-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• 别名: 4-[4-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-6-methyl-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 17.022736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.209993
• LogD (pH = 7.4): 0.74213314
• Log P: 1.588248
• 摩尔折射率: 85.5393 cm^3
• 极化性: 30.992935 Å^3
• 极化表面积: 72.86 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: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.37
• 极化表面积: 72.86 Å^2
• 可自由旋转的化学键: 3