1-(diethylamino)-3-(2-methoxy-4-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 544912
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CN(Cc1ncncc1)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1ccncn1)C)O)CC
• InChI: InChI=1S/C21H32N4O3/c1-5-25(6-2)14-19(26)15-28-20-8-7-17(11-21(20)27-4)12-24(3)13-18-9-10-22-16-23-18/h7-11,16,19,26H,5-6,12-15H2,1-4H3
• InChIKey: PZUKKUDZSKFHET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(pyrimidin-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(4-pyrimidinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8092618
• LogD (pH = 7.4): -0.3258393
• Log P: 1.5836602
• 摩尔折射率: 111.7606 cm^3
• 极化性: 43.40925 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.87
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 8