1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 578460
• 分子式: C18H22N6OS
• 平均质量: 370.47188
• 单一同位素质量: 370.15758035
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1sc2c(n1)n(nc2C)C)NCc1ccccn1
• InChI: InChI=1S/C18H22N6OS/c1-12-15-16(23(2)22-12)21-18(26-15)24-9-6-13(7-10-24)17(25)20-11-14-5-3-4-8-19-14/h3-5,8,13H,6-7,9-11H2,1-2H3,(H,20,25)
• InChIKey: QXHNFLDXBWIBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.716695
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5360478
• LogD (pH = 7.4): 1.5538927
• Log P: 1.5541254
• 摩尔折射率: 111.7619 cm^3
• 极化性: 38.509712 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4