2-amino-6-(pyridin-2-yl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 491322
• 分子式: C19H17N7
• 平均质量: 343.38518
• 单一同位素质量: 343.15454358
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCCC1)c1ncccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCCC1)c1ccccn1
• InChI: InChI=1S/C19H17N7/c20-10-15-14(9-17(25-18(15)21)16-5-1-2-6-22-16)13-11-23-19(24-12-13)26-7-3-4-8-26/h1-2,5-6,9,11-12H,3-4,7-8H2,(H2,21,25)
• InChIKey: YDDUYFNBSOMGAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(pyridin-2-yl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(pyridin-2-yl)-4-[2-(pyrrolidin-1-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 6-amino-4-(2-pyrrolidin-1-ylpyrimidin-5-yl)-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 18.955824
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4931147
• LogD (pH = 7.4): 2.4947758
• Log P: 2.494797
• 摩尔折射率: 100.588 cm^3
• 极化性: 39.431217 Å^3
• 极化表面积: 104.61 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: 2.77
• LOG S: -4.33
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 3