6,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

• ChemBase编号: 645277
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: N1C(=O)C(SCC1C(=O)NCc1ncc(nc1)C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H18N4O2S/c1-8-4-15-9(5-14-8)6-16-11(18)10-7-20-13(2,3)12(19)17-10/h4-5,10H,6-7H2,1-3H3,(H,16,18)(H,17,19)
• InChIKey: XNDSTEQDBQZWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide
• 别名: 6,6-dimethyl-N-[(5-methylpyrazin-2-yl)methyl]-5-oxothiomorpholine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.656107
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0140923
• LogD (pH = 7.4): -1.014288
• Log P: -1.0140744
• 摩尔折射率: 76.2011 cm^3
• 极化性: 29.830679 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: -0.76
• LOG S: -2.01
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 3