2-{4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 353628
• 分子式: C18H22N8
• 平均质量: 350.42088
• 单一同位素质量: 350.19674274
• SMILES: n1c(cc(nc1N)N1CCN(c2c(C#N)cccn2)CC1)N1CCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1cc(nc(n1)N)N1CCCC1
• InChI: InChI=1S/C18H22N8/c19-13-14-4-3-5-21-17(14)26-10-8-25(9-11-26)16-12-15(22-18(20)23-16)24-6-1-2-7-24/h3-5,12H,1-2,6-11H2,(H2,20,22,23)
• InChIKey: XCISKFGEQAZNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-amino-6-(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-[4-(2-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 17.026648
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.4058772
• LogD (pH = 7.4): 2.5756037
• Log P: 2.681517
• 摩尔折射率: 104.8207 cm^3
• 极化性: 36.907234 Å^3
• 极化表面积: 98.2 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: 1
• Log P: 2.14
• LOG S: -3.85
• 极化表面积: 98.2 Å^2
• 可自由旋转的化学键: 3