1-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 655958
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: N1(C(=O)Nc2sc(nn2)C)C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)Nc1nnc(s1)C
• InChI: InChI=1S/C12H15N5OS/c1-8-10-4-3-5-16(10)6-7-17(8)12(18)13-11-15-14-9(2)19-11/h3-5,8H,6-7H2,1-2H3,(H,13,15,18)
• InChIKey: YYGGJIPXHUYUKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 1-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• 别名: 1-methyl-N-(5-methyl-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: 10.286059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1001999
• LogD (pH = 7.4): 1.099672
• Log P: 1.100208
• 摩尔折射率: 75.2317 cm^3
• 极化性: 27.196825 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