1-[3-amino-6-(5-methyl-1H-indol-3-yl)pyrazin-2-yl]piperidine-3-carbonitrile

• ChemBase编号: 369391
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1nc(N2CC(C#N)CCC2)c(nc1)N
• Canonical SMILES: N#CC1CCCN(C1)c1nc(cnc1N)c1c[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H20N6/c1-12-4-5-16-14(7-12)15(9-22-16)17-10-23-18(21)19(24-17)25-6-2-3-13(8-20)11-25/h4-5,7,9-10,13,22H,2-3,6,11H2,1H3,(H2,21,23)
• InChIKey: IGUPBQDQTMVENR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-amino-6-(5-methyl-1H-indol-3-yl)pyrazin-2-yl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[3-amino-6-(5-methyl-1H-indol-3-yl)pyrazin-2-yl]piperidine-3-carbonitrile
• 别名: 1-[3-amino-6-(5-methyl-1H-indol-3-yl)pyrazin-2-yl]piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.940406
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.938109
• LogD (pH = 7.4): 2.9381592
• Log P: 2.93816
• 摩尔折射率: 99.5993 cm^3
• 极化性: 38.929153 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.78
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2