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

• ChemBase编号: 758218
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: c1(c(c2nc([nH]c2)CCCC)cc(c2cn(cc2)C)nc1N)C#N
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)c1ccn(c1)C
• InChI: InChI=1S/C18H20N6/c1-3-4-5-17-21-10-16(22-17)13-8-15(12-6-7-24(2)11-12)23-18(20)14(13)9-19/h6-8,10-11H,3-5H2,1-2H3,(H2,20,23)(H,21,22)
• InChIKey: UGOWXNZQWUIPNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.490655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.570093
• LogD (pH = 7.4): 3.3109527
• Log P: 3.3411806
• 摩尔折射率: 95.0449 cm^3
• 极化性: 37.931896 Å^3
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.56
• LOG S: -4.84
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 5