2-amino-6-(2,2-dimethylcyclopropyl)-4-(1H-imidazol-4-yl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 445648
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(C2C(C2)(C)C)nc(c(c(c1C)c1nc[nH]c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]cn1)C)C1CC1(C)C
• InChI: InChI=1S/C15H17N5/c1-8-12(11-6-18-7-19-11)9(5-16)14(17)20-13(8)10-4-15(10,2)3/h6-7,10H,4H2,1-3H3,(H2,17,20)(H,18,19)
• InChIKey: PTAJFGZJRHCQHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.158256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8676752
• LogD (pH = 7.4): 2.2923532
• Log P: 2.3034608
• 摩尔折射率: 78.4112 cm^3
• 极化性: 30.344488 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: 3.71
• LOG S: -4.58
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2