4-ethyl-5-methyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

• ChemBase编号: 523643
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(nc(nc(c1C)CC)N)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CCc1nc(N)nc(c1C)N1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C17H24N6/c1-3-15-13(2)16(21-17(18)20-15)23-10-8-22(9-11-23)12-14-4-6-19-7-5-14/h4-7H,3,8-12H2,1-2H3,(H2,18,20,21)
• InChIKey: WPVXQCHDSGDBGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 4-ethyl-5-methyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine
• 别名: 4-ethyl-5-methyl-6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.77983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9362226
• LogD (pH = 7.4): 1.7374188
• Log P: 2.3013446
• 摩尔折射率: 94.8762 cm^3
• 极化性: 34.87949 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: 1.63
• LOG S: -0.36
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4