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

• ChemBase编号: 377757
• 分子式: C24H37N5O2
• 平均质量: 427.58288
• 单一同位素质量: 427.29472545
• SMILES: c1(nc(cc(n1)C)C)CCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCc1nc(C)cc(n1)C)O
• InChI: InChI=1S/C24H37N5O2/c1-4-28-10-12-29(13-11-28)17-22(30)18-31-23-7-5-6-21(15-23)16-25-9-8-24-26-19(2)14-20(3)27-24/h5-7,14-15,22,25,30H,4,8-13,16-18H2,1-3H3
• InChIKey: DOQCYPCTIFDXGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07893
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.2614856
• LogD (pH = 7.4): -1.0532562
• Log P: 1.7058821
• 摩尔折射率: 125.2195 cm^3
• 极化性: 48.82943 Å^3
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.48
• 极化表面积: 73.75 Å^2
• 可自由旋转的化学键: 10