1-(2-methoxy-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 746206
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: N1(CC(COc2c(cc(CN(Cc3nccnc3)C)cc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1cnccn1)C
• InChI: InChI=1S/C21H30N4O3S/c1-24(14-18-12-22-5-6-23-18)13-17-3-4-20(21(11-17)27-2)28-16-19(26)15-25-7-9-29-10-8-25/h3-6,11-12,19,26H,7-10,13-16H2,1-2H3
• InChIKey: GTEZHTVOFDMHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-methoxy-4-{[methyl(pyrazin-2-ylmethyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-(2-methoxy-4-{[methyl(2-pyrazinylmethyl)amino]methyl}phenoxy)-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.4582264
• LogD (pH = 7.4): 0.1809153
• Log P: 0.7193686
• 摩尔折射率: 116.6454 cm^3
• 极化性: 45.741226 Å^3
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.48
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 9