1-[2-methoxy-4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 354647
• 分子式: C21H30N4O3S
• 平均质量: 418.5529
• 单一同位素质量: 418.20386184
• SMILES: n1c(cnc(c1)C)CNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2ncc(nc2)C)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C21H30N4O3S/c1-16-10-24-18(13-23-16)12-22-11-17-3-4-20(21(9-17)27-2)28-15-19(26)14-25-5-7-29-8-6-25/h3-4,9-10,13,19,22,26H,5-8,11-12,14-15H2,1-2H3
• InChIKey: XEVABNHDBTXTKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-4-({[(5-methylpyrazin-2-yl)methyl]amino}methyl)phenoxy]-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-methoxy-4-({[(5-methyl-2-pyrazinyl)methyl]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: 2
• LogD (pH = 5.5): -3.6169033
• LogD (pH = 7.4): -0.32303292
• Log P: 0.4676908
• 摩尔折射率: 115.9422 cm^3
• 极化性: 45.66555 Å^3
• 极化表面积: 79.74 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: 2
• Log P: 0.37
• LOG S: -2.74
• 极化表面积: 79.74 Å^2
• 可自由旋转的化学键: 9