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

• ChemBase编号: 394133
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c2c(c(nc(c2)C2CCC2)N)C#N)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1[nH]c(nc1C)CC)C1CCC1
• InChI: InChI=1S/C16H19N5/c1-3-14-19-9(2)15(21-14)11-7-13(10-5-4-6-10)20-16(18)12(11)8-17/h7,10H,3-6H2,1-2H3,(H2,18,20)(H,19,21)
• InChIKey: CHLFAGAZWDGZFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.522765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1710901
• LogD (pH = 7.4): 2.0816073
• Log P: 2.1366634
• 摩尔折射率: 82.8559 cm^3
• 极化性: 32.096058 Å^3
• 极化表面积: 91.38 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: 3.56
• LOG S: -4.56
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 3