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

• ChemBase编号: 472795
• 分子式: C19H14N6
• 平均质量: 326.35466
• 单一同位素质量: 326.12799448
• SMILES: c1(c2n(ccc2)c2ccncc2)c(c(nc(c1)c1c[nH]cc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccn1c1ccncc1)c1c[nH]cc1
• InChI: InChI=1S/C19H14N6/c20-11-16-15(10-17(24-19(16)21)13-3-6-23-12-13)18-2-1-9-25(18)14-4-7-22-8-5-14/h1-10,12,23H,(H2,21,24)
• InChIKey: HVLWSDMWPNGMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.162722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8222594
• LogD (pH = 7.4): 2.146865
• Log P: 2.8012335
• 摩尔折射率: 106.7688 cm^3
• 极化性: 39.19061 Å^3
• 极化表面积: 96.31 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: 2.68
• LOG S: -4.13
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 3