4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 367241
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1sc2c(n1)n(nc2C)C)Nc1ccccc1
• InChI: InChI=1S/C18H22N6OS/c1-12-15-16(23(2)22-12)21-17(26-15)19-14-8-10-24(11-9-14)18(25)20-13-6-4-3-5-7-13/h3-7,14H,8-11H2,1-2H3,(H,19,21)(H,20,25)
• InChIKey: PNJUWUCVUHRUJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.389244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0016239
• LogD (pH = 7.4): 2.0021355
• Log P: 2.0021424
• 摩尔折射率: 115.3469 cm^3
• 极化性: 38.688477 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.91
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3