1,6-dimethyl-N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 627451
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c12n(c(cc2)C)CCN(C(=O)Nc2scnn2)C1C
• Canonical SMILES: CC1N(CCn2c1ccc2C)C(=O)Nc1nncs1
• InChI: InChI=1S/C12H15N5OS/c1-8-3-4-10-9(2)17(6-5-16(8)10)12(18)14-11-15-13-7-19-11/h3-4,7,9H,5-6H2,1-2H3,(H,14,15,18)
• InChIKey: WSQQSQZSRGUZEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,6-dimethyl-N-(1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 1,6-dimethyl-N-(1,3,4-thiadiazol-2-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• 别名: 1,6-dimethyl-N-1,3,4-thiadiazol-2-yl-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.18729
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.176696
• LogD (pH = 7.4): 1.1760318
• Log P: 1.1767046
• 摩尔折射率: 75.9407 cm^3
• 极化性: 27.20077 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.18
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 1