2-amino-6-(1H-indol-3-yl)-4-(1-methylpiperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 460335
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c1(c2nc(c(c(c2)C2CCN(CC2)C)C#N)N)c[nH]c2c1cccc2
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCN(CC1)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N5/c1-25-8-6-13(7-9-25)15-10-19(24-20(22)16(15)11-21)17-12-23-18-5-3-2-4-14(17)18/h2-5,10,12-13,23H,6-9H2,1H3,(H2,22,24)
• InChIKey: DESGMZFTEOZPAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.838449
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.039908126
• LogD (pH = 7.4): 1.7707433
• Log P: 2.9971516
• 摩尔折射率: 101.203 cm^3
• 极化性: 40.430424 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -3.48
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 2