2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide

• ChemBase编号: 545027
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nc2n(c(c(s2)C)C)c1)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C15H19N5O3S/c1-8-9(2)24-14-17-10(7-20(8)14)6-16-12(21)5-11-13(22)19(4)15(23)18(11)3/h7,11H,5-6H2,1-4H3,(H,16,21)
• InChIKey: OYBIGDSDLRAOKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)-N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• 别名: 2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)-N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.774359
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23297018
• LogD (pH = 7.4): -0.18841015
• Log P: -0.18781048
• 摩尔折射率: 99.8385 cm^3
• 极化性: 33.272476 Å^3
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.21
• 极化表面积: 87.02 Å^2
• 可自由旋转的化学键: 4