4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase编号: 751209
• 分子式: C20H30N8
• 平均质量: 382.5058
• 单一同位素质量: 382.259343
• SMILES: n1c(N2CCC(N3CCN(c4nc(cnc4C)C)CC3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)C1CCN(CC1)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C20H30N8/c1-14-12-18(25-20(21)24-14)27-6-4-17(5-7-27)26-8-10-28(11-9-26)19-16(3)22-13-15(2)23-19/h12-13,17H,4-11H2,1-3H3,(H2,21,24,25)
• InChIKey: KLPUVJUDDQWIPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• 别名: 4-{4-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]piperidin-1-yl}-6-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.022633
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.1709042
• LogD (pH = 7.4): -0.31277844
• Log P: 0.920366
• 摩尔折射率: 113.8847 cm^3
• 极化性: 41.69644 Å^3
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.77
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3