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

• ChemBase编号: 790290
• 分子式: C20H16N6O
• 平均质量: 356.38064
• 单一同位素质量: 356.13855916
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)COC)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: COCc1ncc(cn1)c1cc(nc(c1C#N)N)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H16N6O/c1-27-11-19-24-8-12(9-25-19)14-6-18(26-20(22)15(14)7-21)16-10-23-17-5-3-2-4-13(16)17/h2-6,8-10,23H,11H2,1H3,(H2,22,26)
• InChIKey: ZRYTXHHDEGGCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8174305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.61078
• LogD (pH = 7.4): 2.6108804
• Log P: 2.6108818
• 摩尔折射率: 103.3656 cm^3
• 极化性: 42.18186 Å^3
• 极化表面积: 113.5 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: 5
• 质子供体: 2
• Log P: 2.32
• LOG S: -4.04
• 极化表面积: 113.5 Å^2
• 可自由旋转的化学键: 4