2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 564075
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c(nc(cc1c1cnc(N(C)C)cc1)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(nc1)N(C)C)c1ccc[nH]1
• InChI: InChI=1S/C17H16N6/c1-23(2)16-6-5-11(10-21-16)12-8-15(14-4-3-7-20-14)22-17(19)13(12)9-18/h3-8,10,20H,1-2H3,(H2,19,22)
• InChIKey: RNCFJRVUNFZUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2'-amino-6-(dimethylamino)-6'-(1H-pyrrol-2-yl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.424636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0345402
• LogD (pH = 7.4): 2.5293412
• Log P: 2.5422163
• 摩尔折射率: 91.7585 cm^3
• 极化性: 35.983852 Å^3
• 极化表面积: 94.62 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: 2
• Log P: 2.7
• LOG S: -3.99
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 3