4-[({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one

• ChemBase编号: 328276
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5O2S/c1-9-12-13(18(2)17-9)16-14(22-12)15-7-10-6-11(20)19(8-10)4-5-21-3/h10H,4-8H2,1-3H3,(H,15,16)
• InChIKey: HVOVOQPEDFMZHA-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}amino)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)methyl]-1-(2-methoxyethyl)pyrrolidin-2-one
• 别名: 4-{[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]methyl}-1-(2-methoxyethyl)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.952646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07427699
• LogD (pH = 7.4): -0.073744565
• Log P: -0.073737755
• 摩尔折射率: 96.7311 cm^3
• 极化性: 32.39732 Å^3
• 极化表面积: 72.28 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: 1
• Log P: 0.58
• LOG S: -2.05
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6