2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 548197
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1C(c2n(ccc2)CC1)C
• Canonical SMILES: O=C(N1CCn2c(C1C)ccc2)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C14H17N3O3S2/c1-11-12-4-2-6-16(12)7-8-17(11)13(18)10-15-22(19,20)14-5-3-9-21-14/h2-6,9,11,15H,7-8,10H2,1H3
• InChIKey: HTLQZESFHDTWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-{1-methyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-[2-(1-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-2-oxoethyl]thiophene-2-sulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0606619
• LogD (pH = 7.4): 1.0448755
• Log P: 1.0608679
• 摩尔折射率: 83.6739 cm^3
• 极化性: 33.197296 Å^3
• 极化表面积: 71.41 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: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3