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

• ChemBase编号: 728440
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H19N7OS/c1-10-12-15(21(2)20-10)19-16(25-12)23-8-6-22(7-9-23)14-11(13(17)24)4-3-5-18-14/h3-5H,6-9H2,1-2H3,(H2,17,24)
• InChIKey: ZUVCATDKRWHRFA-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}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperazin-1-yl)pyridine-3-carboxamide
• 别名: 2-[4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742897
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2989396
• LogD (pH = 7.4): 1.4395248
• Log P: 1.4416739
• 摩尔折射率: 108.5112 cm^3
• 极化性: 35.790962 Å^3
• 极化表面积: 93.17 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: 0.15
• LOG S: -3.24
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 3