N-benzyl-1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N-methylpiperidin-4-amine

• ChemBase编号: 709465
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N(Cc2ccccc2)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1sc2c(n1)n(nc2C)C)Cc1ccccc1
• InChI: InChI=1S/C19H25N5S/c1-14-17-18(23(3)21-14)20-19(25-17)24-11-9-16(10-12-24)22(2)13-15-7-5-4-6-8-15/h4-8,16H,9-13H2,1-3H3
• InChIKey: IBDLDVCZMVJDHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.17197795
• LogD (pH = 7.4): 1.0671852
• Log P: 3.227288
• 摩尔折射率: 114.7913 cm^3
• 极化性: 39.7024 Å^3
• 极化表面积: 37.19 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.47
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4