1-(diethylamino)-3-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase编号: 416685
• 分子式: C23H36N4O3
• 平均质量: 416.55694
• 单一同位素质量: 416.27874103
• SMILES: c1(nc(cc(n1)C)C)CCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1nc(C)cc(n1)C)O)CC
• InChI: InChI=1S/C23H36N4O3/c1-6-27(7-2)15-20(28)16-30-21-9-8-19(13-22(21)29-5)14-24-11-10-23-25-17(3)12-18(4)26-23/h8-9,12-13,20,24,28H,6-7,10-11,14-16H2,1-5H3
• InChIKey: ZCMLMUJEZOIGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[4-({[2-(4,6-dimethylpyrimidin-2-yl)ethyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[4-({[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]amino}methyl)-2-methoxyphenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079085
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.5358157
• LogD (pH = 7.4): -1.5355517
• Log P: 2.0322402
• 摩尔折射率: 120.3812 cm^3
• 极化性: 46.862747 Å^3
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.12
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 9