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

• ChemBase编号: 849869
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCC(CC1)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C20H25N5S/c1-14-18-19(23(2)22-14)21-20(26-18)24-11-8-17(9-12-24)25-10-7-15-5-3-4-6-16(15)13-25/h3-6,17H,7-13H2,1-2H3
• InChIKey: FAHJQNUXDQFFSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4414092
• LogD (pH = 7.4): 2.2017
• Log P: 3.2671764
• 摩尔折射率: 118.1009 cm^3
• 极化性: 40.73553 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.64
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 2