N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-[2-(dimethylamino)ethyl]piperidin-4-amine

• ChemBase编号: 644274
• 分子式: C15H26N6S
• 平均质量: 322.47214
• 单一同位素质量: 322.19396586
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(CC1)CCN(C)C
• Canonical SMILES: CN(CCN1CCC(CC1)Nc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C15H26N6S/c1-11-13-14(20(4)18-11)17-15(22-13)16-12-5-7-21(8-6-12)10-9-19(2)3/h12H,5-10H2,1-4H3,(H,16,17)
• InChIKey: LDWWXJMZPAMPDE-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-[2-(dimethylamino)ethyl]piperidin-4-amine
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-amine
• 别名: N-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.502149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4755423
• LogD (pH = 7.4): -0.8950539
• Log P: 0.88619363
• 摩尔折射率: 103.963 cm^3
• 极化性: 35.321613 Å^3
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -2.18
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5