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

• ChemBase编号: 846917
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c1(cn(c2c1cccc2)CCOC)c1nc(c(c(c2oc(cc2)CO)c1)C#N)N
• Canonical SMILES: COCCn1cc(c2c1cccc2)c1nc(N)c(c(c1)c1ccc(o1)CO)C#N
• InChI: InChI=1S/C22H20N4O3/c1-28-9-8-26-12-18(15-4-2-3-5-20(15)26)19-10-16(17(11-23)22(24)25-19)21-7-6-14(13-27)29-21/h2-7,10,12,27H,8-9,13H2,1H3,(H2,24,25)
• InChIKey: UOBHEHQNJCAYQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.745213
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5458362
• LogD (pH = 7.4): 2.5458622
• Log P: 2.5458627
• 摩尔折射率: 110.648 cm^3
• 极化性: 45.018486 Å^3
• 极化表面积: 110.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.8
• 极化表面积: 110.23 Å^2
• 可自由旋转的化学键: 6