4-(4-{4-[ethyl(methyl)amino]pyrimidin-2-yl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase编号: 414443
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: n1c(N2CCN(c3nc(nc(c3)C)N)CC2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1CCN(CC1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C16H24N8/c1-4-22(3)13-5-6-18-16(21-13)24-9-7-23(8-10-24)14-11-12(2)19-15(17)20-14/h5-6,11H,4,7-10H2,1-3H3,(H2,17,19,20)
• InChIKey: DAFBCCVQDUOTKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.018988
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.71722996
• LogD (pH = 7.4): 1.4740773
• Log P: 2.2862918
• 摩尔折射率: 99.3519 cm^3
• 极化性: 34.83428 Å^3
• 极化表面积: 87.3 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: 2.14
• LOG S: -3.42
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 4