N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-methylpyrazine-2-carboxamide

• ChemBase编号: 829931
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: C(=O)(c1ncc(nc1)C)Nc1cc(C(=O)N(CC)CC)ccc1Cl
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)NC(=O)c1cnc(cn1)C)Cl)CC
• InChI: InChI=1S/C17H19ClN4O2/c1-4-22(5-2)17(24)12-6-7-13(18)14(8-12)21-16(23)15-10-19-11(3)9-20-15/h6-10H,4-5H2,1-3H3,(H,21,23)
• InChIKey: BRZKKYRFOSHQHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-methylpyrazine-2-carboxamide
• IUPAC传统名: N-[2-chloro-5-(diethylcarbamoyl)phenyl]-5-methylpyrazine-2-carboxamide
• 别名: N-{2-chloro-5-[(diethylamino)carbonyl]phenyl}-5-methylpyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.328647
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7626518
• LogD (pH = 7.4): 1.7621732
• Log P: 1.7626593
• 摩尔折射率: 94.671 cm^3
• 极化性: 35.039738 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.96
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5