5-ethyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 863381
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(N2CCN(Cc3ccncc3)CC2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCN(CC1)Cc1ccncc1)N
• InChI: InChI=1S/C16H22N6/c1-2-14-11-19-16(17)20-15(14)22-9-7-21(8-10-22)12-13-3-5-18-6-4-13/h3-6,11H,2,7-10,12H2,1H3,(H2,17,19,20)
• InChIKey: AXFYPLKPXVHBCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.559374
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.80376315
• LogD (pH = 7.4): 1.6030993
• Log P: 1.9140072
• 摩尔折射率: 90.2588 cm^3
• 极化性: 33.11564 Å^3
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: 0.21
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4