4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 526782
• 分子式: C13H20N6OS
• 平均质量: 308.4025
• 单一同位素质量: 308.14193029
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1sc2c(n1)n(nc2C)C)N(C)C
• InChI: InChI=1S/C13H20N6OS/c1-9-10-11(17(4)15-9)14-12(21-10)18-5-7-19(8-6-18)13(20)16(2)3/h5-8H2,1-4H3
• InChIKey: LDCVRARUAFGKJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6637365
• LogD (pH = 7.4): 0.6638281
• Log P: 0.6638292
• 摩尔折射率: 93.519 cm^3
• 极化性: 30.991638 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.01
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 1