3-[methyl({2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidin-4-yl})amino]propane-1,2-diol

• ChemBase编号: 402847
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(N2CCN(c3ncccc3C)CC2)nccc1N(CC(O)CO)C
• Canonical SMILES: OCC(CN(c1ccnc(n1)N1CCN(CC1)c1ncccc1C)C)O
• InChI: InChI=1S/C18H26N6O2/c1-14-4-3-6-19-17(14)23-8-10-24(11-9-23)18-20-7-5-16(21-18)22(2)12-15(26)13-25/h3-7,15,25-26H,8-13H2,1-2H3
• InChIKey: BFLQMPWSMBSTTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidin-4-yl})amino]propane-1,2-diol
• IUPAC传统名: 3-[methyl({2-[4-(3-methylpyridin-2-yl)piperazin-1-yl]pyrimidin-4-yl})amino]propane-1,2-diol
• 别名: 3-(methyl{2-[4-(3-methyl-2-pyridinyl)-1-piperazinyl]-4-pyrimidinyl}amino)-1,2-propanediol

理论计算性质

JChem

• Acid pKa: 13.98491
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.4643724
• LogD (pH = 7.4): 1.6166487
• Log P: 1.847076
• 摩尔折射率: 103.8402 cm^3
• 极化性: 37.68109 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.8
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 6