5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,4-dimethyl-1,3-thiazole

• ChemBase编号: 705179
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(nc(s1)C)C
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1sc(nc1C)C
• InChI: InChI=1S/C15H19N3OS/c1-4-12-13-6-5-7-17(13)8-9-18(12)15(19)14-10(2)16-11(3)20-14/h5-7,12H,4,8-9H2,1-3H3
• InChIKey: RYGATDTXBQXKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,4-dimethyl-1,3-thiazole
• IUPAC传统名: 5-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-2,4-dimethyl-1,3-thiazole
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-ethyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0324244
• LogD (pH = 7.4): 2.0325112
• Log P: 2.0325122
• 摩尔折射率: 80.0739 cm^3
• 极化性: 30.26427 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.45
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1