2-amino-4-(2-butyl-1H-imidazol-4-yl)-6-(3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 383425
• 分子式: C18H21N7
• 平均质量: 335.40624
• 单一同位素质量: 335.18584371
• SMILES: c1(c2nc(c(c(c3nc([nH]c3)CCCC)c2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)c1cc(nc(c1C#N)N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H21N7/c1-4-5-6-16-21-9-15(22-16)12-7-14(23-18(20)13(12)8-19)17-10(2)24-25-11(17)3/h7,9H,4-6H2,1-3H3,(H2,20,23)(H,21,22)(H,24,25)
• InChIKey: LQKLTJTZQQANQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.430233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9002382
• LogD (pH = 7.4): 2.6424935
• Log P: 2.672736
• 摩尔折射率: 98.818 cm^3
• 极化性: 38.774 Å^3
• 极化表面积: 120.06 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: 4
• 质子供体: 3
• Log P: 3.79
• LOG S: -5.15
• 极化表面积: 120.06 Å^2
• 可自由旋转的化学键: 5