2-amino-6-(1,2-dimethyl-1H-indol-3-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 639061
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(n(c2c1cccc2)C)C)c1nc(c(c(c1)C1COCC1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1C1COCC1)c1c(C)n(c2c1cccc2)C
• InChI: InChI=1S/C20H20N4O/c1-12-19(14-5-3-4-6-18(14)24(12)2)17-9-15(13-7-8-25-11-13)16(10-21)20(22)23-17/h3-6,9,13H,7-8,11H2,1-2H3,(H2,22,23)
• InChIKey: IVHMTJLZYMPNKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,2-dimethyl-1H-indol-3-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,2-dimethylindol-3-yl)-4-(oxolan-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,2-dimethyl-1H-indol-3-yl)-4-(tetrahydrofuran-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.459648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9877918
• LogD (pH = 7.4): 2.9881496
• Log P: 2.9881542
• 摩尔折射率: 99.5958 cm^3
• 极化性: 39.386803 Å^3
• 极化表面积: 76.86 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: 1
• Log P: 3.42
• LOG S: -4.81
• 极化表面积: 76.86 Å^2
• 可自由旋转的化学键: 2