2-(dimethyl-1,3-thiazol-5-yl)-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one

• ChemBase编号: 450627
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: N1(C(=O)Cc2sc(nc2C)C)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H21N3OS/c1-4-13-14-6-5-7-18(14)8-9-19(13)16(20)10-15-11(2)17-12(3)21-15/h5-7,13H,4,8-10H2,1-3H3
• InChIKey: DUOXZGPVSZNGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}ethanone
• 别名: 2-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-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): 2.0107975
• LogD (pH = 7.4): 2.0126538
• Log P: 2.0126777
• 摩尔折射率: 84.1253 cm^3
• 极化性: 32.294834 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3