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

• ChemBase编号: 698206
• 分子式: C20H28N6S
• 平均质量: 384.54152
• 单一同位素质量: 384.20961593
• SMILES: c12nc(sc1c(nn2C)C)N(CCc1ncccc1)C1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)N(c1sc2c(n1)n(nc2C)C)CCc1ccccn1
• InChI: InChI=1S/C20H28N6S/c1-4-25-12-9-17(10-13-25)26(14-8-16-7-5-6-11-21-16)20-22-19-18(27-20)15(2)23-24(19)3/h5-7,11,17H,4,8-10,12-14H2,1-3H3
• InChIKey: GYHHYSLCKQPCDU-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-ethyl-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-ethyl-N-[2-(pyridin-2-yl)ethyl]piperidin-4-amine
• 别名: N-(1-ethylpiperidin-4-yl)-1,3-dimethyl-N-(2-pyridin-2-ylethyl)-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): -0.2152982
• LogD (pH = 7.4): 1.800434
• Log P: 2.6849082
• 摩尔折射率: 121.5602 cm^3
• 极化性: 42.411896 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.96
• LOG S: -2.22
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6