2-{6-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 657859
• 分子式: C17H25N7
• 平均质量: 327.4273
• 单一同位素质量: 327.21714384
• SMILES: c1(N2CCN(c3nc(nc(c3)CCN)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H25N7/c1-12-10-13(2)20-17(19-12)24-8-6-23(7-9-24)16-11-15(4-5-18)21-14(3)22-16/h10-11H,4-9,18H2,1-3H3
• InChIKey: MRXJCIOCBZBDDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{6-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethanamine
• 别名: (2-{6-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl}ethyl)amine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.97
• LOG S: -1.41
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.7108653
• LogD (pH = 7.4): -0.39704475
• Log P: 1.7440101
• 摩尔折射率: 97.0813 cm^3
• 极化性: 35.68113 Å^3
• 极化表面积: 84.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1