2-methyl-2-{4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]phenyl}propanenitrile

• ChemBase编号: 346997
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(C(=O)N2CCCC2)nc(c2ccc(C(C#N)(C)C)cc2)cnc1
• Canonical SMILES: N#CC(c1ccc(cc1)c1cncc(n1)C(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C19H20N4O/c1-19(2,13-20)15-7-5-14(6-8-15)16-11-21-12-17(22-16)18(24)23-9-3-4-10-23/h5-8,11-12H,3-4,9-10H2,1-2H3
• InChIKey: YRRZIQWLQZUPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]phenyl}propanenitrile
• IUPAC传统名: 2-methyl-2-{4-[6-(pyrrolidine-1-carbonyl)pyrazin-2-yl]phenyl}propanenitrile
• 别名: 2-methyl-2-{4-[6-(pyrrolidin-1-ylcarbonyl)pyrazin-2-yl]phenyl}propanenitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4553144
• LogD (pH = 7.4): 2.4553146
• Log P: 2.4553146
• 摩尔折射率: 91.9116 cm^3
• 极化性: 36.17436 Å^3
• 极化表面积: 69.88 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: 0
• Log P: 1.34
• LOG S: -2.95
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 3