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

• ChemBase编号: 443340
• 分子式: C13H15N5
• 平均质量: 241.2917
• 单一同位素质量: 241.13274551
• SMILES: c1(c(c(c(nc1N)C(C)C)C)c1nc[nH]c1)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]cn1)C)C(C)C
• InChI: InChI=1S/C13H15N5/c1-7(2)12-8(3)11(10-5-16-6-17-10)9(4-14)13(15)18-12/h5-7H,1-3H3,(H2,15,18)(H,16,17)
• InChIKey: DREZIQDMKSLNSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.159331
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7436954
• LogD (pH = 7.4): 2.169004
• Log P: 2.1801205
• 摩尔折射率: 71.1897 cm^3
• 极化性: 27.390034 Å^3
• 极化表面积: 91.38 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: 2
• Log P: 3.19
• LOG S: -3.95
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2