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

• ChemBase编号: 558793
• 分子式: C23H34N4O3S
• 平均质量: 446.60606
• 单一同位素质量: 446.23516197
• SMILES: c1(nc(cc(n1)C)C)CCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCc2nc(C)cc(n2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C23H34N4O3S/c1-17-12-18(2)26-23(25-17)6-7-24-14-19-4-5-21(22(13-19)29-3)30-16-20(28)15-27-8-10-31-11-9-27/h4-5,12-13,20,24,28H,6-11,14-16H2,1-3H3
• InChIKey: VCXBRXIXQXDZCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078804
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7435355
• LogD (pH = 7.4): -0.56339043
• Log P: 1.6442255
• 摩尔折射率: 126.2441 cm^3
• 极化性: 49.197292 Å^3
• 极化表面积: 79.74 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: 1.81
• LOG S: -3.76
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10