1-[2-(dimethylamino)ethyl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 491864
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)C1CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)NCc1cn2c(n1)sc(n2)C)C
• InChI: InChI=1S/C15H22N6O2S/c1-10-18-21-9-12(17-15(21)24-10)7-16-14(23)11-6-13(22)20(8-11)5-4-19(2)3/h9,11H,4-8H2,1-3H3,(H,16,23)
• InChIKey: DIUOTPVWDUHICF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.688886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6598175
• LogD (pH = 7.4): -1.9028254
• Log P: -0.8034422
• 摩尔折射率: 112.0607 cm^3
• 极化性: 34.582012 Å^3
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.77
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 6