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

• ChemBase编号: 546050
• 分子式: C14H23N5OS
• 平均质量: 309.43032
• 单一同位素质量: 309.16233138
• SMILES: c12c(c(nn2C)C)sc(n1)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H23N5OS/c1-10-12-13(18(2)17-10)16-14(21-12)15-5-7-19-6-3-4-11(8-19)9-20/h11,20H,3-9H2,1-2H3,(H,15,16)
• InChIKey: IQYXDLVTAOHHHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]piperidin-3-yl}methanol
• 别名: (1-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}piperidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 14.535359
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0526917
• LogD (pH = 7.4): -0.28175303
• Log P: 0.6796046
• 摩尔折射率: 96.9554 cm^3
• 极化性: 32.59162 Å^3
• 极化表面积: 66.21 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: 2
• Log P: 1.37
• LOG S: -1.62
• 极化表面积: 66.21 Å^2
• 可自由旋转的化学键: 5