2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 402140
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(c2nc(c(c(c2)C2CCNCC2)C#N)N)c(sc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1C1CCNCC1)c1cc(sc1C)C
• InChI: InChI=1S/C17H20N4S/c1-10-7-13(11(2)22-10)16-8-14(12-3-5-20-6-4-12)15(9-18)17(19)21-16/h7-8,12,20H,3-6H2,1-2H3,(H2,19,21)
• InChIKey: FTGKURXJHFKYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(piperidin-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(2,5-dimethyl-3-thienyl)-4-piperidin-4-ylnicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.550617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3692098
• LogD (pH = 7.4): 1.094793
• Log P: 3.5875053
• 摩尔折射率: 92.0402 cm^3
• 极化性: 35.46461 Å^3
• 极化表面积: 74.73 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: 3.7
• LOG S: -3.9
• 极化表面积: 74.73 Å^2
• 可自由旋转的化学键: 2