2-methyl-2-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}propanenitrile

• ChemBase编号: 466538
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(c(nccn1)c1ccc(C(C#N)(C)C)cc1)N1CCCC1
• Canonical SMILES: N#CC(c1ccc(cc1)c1nccnc1N1CCCC1)(C)C
• InChI: InChI=1S/C18H20N4/c1-18(2,13-19)15-7-5-14(6-8-15)16-17(21-10-9-20-16)22-11-3-4-12-22/h5-10H,3-4,11-12H2,1-2H3
• InChIKey: NUCBVSDKDPMVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}propanenitrile
• IUPAC传统名: 2-methyl-2-{4-[3-(pyrrolidin-1-yl)pyrazin-2-yl]phenyl}propanenitrile
• 别名: 2-methyl-2-[4-(3-pyrrolidin-1-ylpyrazin-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): 3.473887
• LogD (pH = 7.4): 3.473972
• Log P: 3.4739733
• 摩尔折射率: 88.1539 cm^3
• 极化性: 34.5006 Å^3
• 极化表面积: 52.81 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.12
• 极化表面积: 52.81 Å^2
• 可自由旋转的化学键: 3