2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 361985
• 分子式: C14H12N6
• 平均质量: 264.28528
• 单一同位素质量: 264.11234441
• SMILES: c1(c(c(nc(c1)c1c[nH]cc1)N)C#N)c1c(nc[nH]1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]cnc1C)c1c[nH]cc1
• InChI: InChI=1S/C14H12N6/c1-8-13(19-7-18-8)10-4-12(9-2-3-17-6-9)20-14(16)11(10)5-15/h2-4,6-7,17H,1H3,(H2,16,20)(H,18,19)
• InChIKey: CIYNOBMTZLTQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-methyl-3H-imidazol-4-yl)-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-methyl-1H-imidazol-5-yl)-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.181162
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.46966755
• LogD (pH = 7.4): 1.0480983
• Log P: 1.0702876
• 摩尔折射率: 76.7196 cm^3
• 极化性: 30.618986 Å^3
• 极化表面积: 107.17 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: 3
• Log P: 2.18
• LOG S: -3.25
• 极化表面积: 107.17 Å^2
• 可自由旋转的化学键: 2