2-[4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 760163
• 分子式: C17H19N7S
• 平均质量: 353.44466
• 单一同位素质量: 353.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H19N7S/c1-11-14-16(23(2)22-11)21-17(25-14)20-13-5-8-24(9-6-13)15-12(10-18)4-3-7-19-15/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: ZBJGQWGAJKPODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.501014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.990104
• LogD (pH = 7.4): 1.9915323
• Log P: 1.9915506
• 摩尔折射率: 110.3206 cm^3
• 极化性: 36.591198 Å^3
• 极化表面积: 82.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.97
• 极化表面积: 82.66 Å^2
• 可自由旋转的化学键: 3