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

• ChemBase编号: 622323
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)NCC)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: CCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H17N7/c1-2-23-20-25-9-12(10-26-20)14-7-18(27-19(22)15(14)8-21)16-11-24-17-6-4-3-5-13(16)17/h3-7,9-11,24H,2H2,1H3,(H2,22,27)(H,23,25,26)
• InChIKey: YDQAOTLXQFIRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783905
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.740025
• LogD (pH = 7.4): 2.741112
• Log P: 2.7411258
• 摩尔折射率: 107.1762 cm^3
• 极化性: 42.6495 Å^3
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.08
• LOG S: -4.69
• 极化表面积: 116.3 Å^2
• 可自由旋转的化学键: 4