2-{2-methyl-6-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 652889
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(nc(nc(c1)CCN)C)N1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)c1ccncc1C
• InChI: InChI=1S/C17H24N6/c1-13-12-19-6-4-16(13)22-7-9-23(10-8-22)17-11-15(3-5-18)20-14(2)21-17/h4,6,11-12H,3,5,7-10,18H2,1-2H3
• InChIKey: IBULREZQZCUNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[4-(3-methylpyridin-4-yl)piperazin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4003823
• LogD (pH = 7.4): -1.1307038
• Log P: 1.9551629
• 摩尔折射率: 94.1723 cm^3
• 极化性: 34.802147 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: 0.59
• LOG S: -0.97
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 4