2-ethyl-7-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 611533
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n12c(sc(n2)CC)nc(cc1=O)CN1C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)Cc1cc(=O)n2c(n1)sc(n2)CC
• InChI: InChI=1S/C17H21N5OS/c1-3-13-14-6-5-7-20(14)8-9-21(13)11-12-10-16(23)22-17(18-12)24-15(4-2)19-22/h5-7,10,13H,3-4,8-9,11H2,1-2H3
• InChIKey: NPITYQRCXKCTHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-({1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 2-ethyl-7-({1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}methyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• 别名: 2-ethyl-7-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)methyl]-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5528314
• LogD (pH = 7.4): 3.0403485
• Log P: 3.0519876
• 摩尔折射率: 97.3788 cm^3
• 极化性: 36.76386 Å^3
• 极化表面积: 53.2 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: 0
• Log P: 2.82
• LOG S: -4.11
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4