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

• ChemBase编号: 790098
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(cn(c2c1cccc2)CCOC)c1nc(c(c(c1)c1nc[nH]c1)C#N)N
• Canonical SMILES: COCCn1cc(c2c1cccc2)c1nc(N)c(c(c1)c1c[nH]cn1)C#N
• InChI: InChI=1S/C20H18N6O/c1-27-7-6-26-11-16(13-4-2-3-5-19(13)26)17-8-14(18-10-23-12-24-18)15(9-21)20(22)25-17/h2-5,8,10-12H,6-7H2,1H3,(H2,22,25)(H,23,24)
• InChIKey: VJBVPIFOFFRISY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.11461
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1632853
• LogD (pH = 7.4): 2.5891254
• Log P: 2.6003451
• 摩尔折射率: 104.1465 cm^3
• 极化性: 42.54638 Å^3
• 极化表面积: 105.54 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: 4
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.95
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 5