N-(3-cyano-4-methoxyphenyl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

• ChemBase编号: 854113
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: N#Cc1cc(ccc1OC)NC(=O)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H22N6O2/c1-13-12-21-14(2)18(22-13)24-6-8-25(9-7-24)19(26)23-16-4-5-17(27-3)15(10-16)11-20/h4-5,10,12H,6-9H2,1-3H3,(H,23,26)
• InChIKey: IGISBCKZWLUOJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyano-4-methoxyphenyl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(3-cyano-4-methoxyphenyl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide
• 别名: N-(3-cyano-4-methoxyphenyl)-4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.640604
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.182716
• LogD (pH = 7.4): 1.1832732
• Log P: 1.1832805
• 摩尔折射率: 103.3072 cm^3
• 极化性: 37.9871 Å^3
• 极化表面积: 94.38 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.67
• 极化表面积: 94.38 Å^2
• 可自由旋转的化学键: 3