N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-methyl-N-(pyridin-4-ylmethyl)piperidin-4-amine

• ChemBase编号: 574235
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12nc(sc1c(nn2C)C)N(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(c1sc2c(n1)n(nc2C)C)Cc1ccncc1
• InChI: InChI=1S/C18H24N6S/c1-13-16-17(23(3)21-13)20-18(25-16)24(12-14-4-8-19-9-5-14)15-6-10-22(2)11-7-15/h4-5,8-9,15H,6-7,10-12H2,1-3H3
• InChIKey: QRCFUFNHSPXZGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5393564
• LogD (pH = 7.4): 1.3243859
• Log P: 2.0096154
• 摩尔折射率: 112.6344 cm^3
• 极化性: 38.802956 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 2.01
• LOG S: -1.21
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4