2-amino-4-(2,2-dimethyloxan-4-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 701732
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(c(nc(cc1C1CC(OCC1)(C)C)c1[nH]ccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCOC(C1)(C)C)c1ccc[nH]1
• InChI: InChI=1S/C17H20N4O/c1-17(2)9-11(5-7-22-17)12-8-15(14-4-3-6-20-14)21-16(19)13(12)10-18/h3-4,6,8,11,20H,5,7,9H2,1-2H3,(H2,19,21)
• InChIKey: HOOKYPRQBIFPRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2,2-dimethyloxan-4-yl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.439038
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.528271
• LogD (pH = 7.4): 2.5297873
• Log P: 2.5298066
• 摩尔折射率: 86.8342 cm^3
• 极化性: 33.836876 Å^3
• 极化表面积: 87.72 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: 2.86
• LOG S: -4.07
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 2