N-[2-(dimethylamino)ethyl]-5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 643731
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: C(=O)(c1ncc(nc1)O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnc(cn1)O)Cc1ccc(s1)C)C
• InChI: InChI=1S/C15H20N4O2S/c1-11-4-5-12(22-11)10-19(7-6-18(2)3)15(21)13-8-17-14(20)9-16-13/h4-5,8-9H,6-7,10H2,1-3H3,(H,17,20)
• InChIKey: OVTSKMKXIZBPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-hydroxy-N-[(5-methyl-2-thienyl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.715623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0375206
• LogD (pH = 7.4): 0.71631527
• Log P: 1.626661
• 摩尔折射率: 87.1163 cm^3
• 极化性: 32.76425 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.27
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 6