{5-[({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)methyl]furan-2-yl}methanol

• ChemBase编号: 559253
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(nc(c(cn1)C(NCc1oc(cc1)CO)C)C)N1CCCCCCC1
• Canonical SMILES: OCc1ccc(o1)CNC(c1cnc(nc1C)N1CCCCCCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(21-12-17-8-9-18(14-25)26-17)19-13-22-20(23-16(19)2)24-10-6-4-3-5-7-11-24/h8-9,13,15,21,25H,3-7,10-12,14H2,1-2H3
• InChIKey: FDWSBYIBMSODQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)methyl]furan-2-yl}methanol
• IUPAC传统名: {5-[({1-[2-(azocan-1-yl)-4-methylpyrimidin-5-yl]ethyl}amino)methyl]furan-2-yl}methanol
• 别名: {5-[({1-[2-(1-azocanyl)-4-methyl-5-pyrimidinyl]ethyl}amino)methyl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.726114
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.76378816
• LogD (pH = 7.4): 2.3347235
• Log P: 2.619734
• 摩尔折射率: 104.3961 cm^3
• 极化性: 39.56356 Å^3
• 极化表面积: 74.42 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: 2.33
• LOG S: -3.99
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 6