1-(2-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol

• ChemBase编号: 757380
• 分子式: C20H27N5O2S2
• 平均质量: 433.59068
• 单一同位素质量: 433.16061713
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1c(OCC(CN2CCSCC2)O)cccc1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CNCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C20H27N5O2S2/c1-15-23-25-12-17(22-20(25)29-15)11-21-10-16-4-2-3-5-19(16)27-14-18(26)13-24-6-8-28-9-7-24/h2-5,12,18,21,26H,6-11,13-14H2,1H3
• InChIKey: WFAZPYLMUOKLKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-(2-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenoxy)-3-(thiomorpholin-4-yl)propan-2-ol
• 别名: 1-[2-({[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]amino}methyl)phenoxy]-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1969373
• LogD (pH = 7.4): 1.0646715
• Log P: 1.8618529
• 摩尔折射率: 139.1931 cm^3
• 极化性: 45.715298 Å^3
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.67
• LOG S: -3.52
• 极化表面积: 74.92 Å^2
• 可自由旋转的化学键: 9