methyl 2-(4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-3-methyl-2-oxopiperazin-1-yl)acetate

• ChemBase编号: 351742
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: c12nc(sc1c(nn2C)C)N1C(C(=O)N(CC(=O)OC)CC1)C
• Canonical SMILES: COC(=O)CN1CCN(C(C1=O)C)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H19N5O3S/c1-8-11-12(17(3)16-8)15-14(23-11)19-6-5-18(7-10(20)22-4)13(21)9(19)2/h9H,5-7H2,1-4H3
• InChIKey: AYTPLBCGIFNXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.553898
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6154359
• LogD (pH = 7.4): 0.61551714
• Log P: 0.6155182
• 摩尔折射率: 95.8064 cm^3
• 极化性: 32.528755 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.31
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4