2-amino-6-(1H-indol-3-yl)-4-[2-(2-methoxyethyl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 550463
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)CCOC)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: COCCc1ncc(cn1)c1cc(nc(c1C#N)N)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N6O/c1-28-7-6-20-25-10-13(11-26-20)15-8-19(27-21(23)16(15)9-22)17-12-24-18-5-3-2-4-14(17)18/h2-5,8,10-12,24H,6-7H2,1H3,(H2,23,27)
• InChIKey: IRASYMCAHAHEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1H-indol-3-yl)-4-[2-(2-methoxyethyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1H-indol-3-yl)-4-[2-(2-methoxyethyl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1H-indol-3-yl)-4-[2-(2-methoxyethyl)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.817583
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8014846
• LogD (pH = 7.4): 2.8016598
• Log P: 2.801662
• 摩尔折射率: 108.065 cm^3
• 极化性: 43.948936 Å^3
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.29
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 5