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

• ChemBase编号: 671126
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2nccnc2)OC)O)CCSCC1
• Canonical SMILES: COc1cc(CNCCc2nccnc2)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H30N4O3S/c1-27-21-12-17(13-22-5-4-18-14-23-6-7-24-18)2-3-20(21)28-16-19(26)15-25-8-10-29-11-9-25/h2-3,6-7,12,14,19,22,26H,4-5,8-11,13,15-16H2,1H3
• InChIKey: LTIGOPURABHHAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078805
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.745212
• LogD (pH = 7.4): -1.7077761
• Log P: 0.5733333
• 摩尔折射率: 116.0501 cm^3
• 极化性: 45.667587 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: 0.81
• LOG S: -2.38
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 10