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

• ChemBase编号: 426543
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: c12nc(sc1c(nn2C)C)N1C(CC(=O)OCC)COCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H20N4O3S/c1-4-21-11(19)7-10-8-20-6-5-18(10)14-15-13-12(22-14)9(2)16-17(13)3/h10H,4-8H2,1-3H3
• InChIKey: AHNDMIFKSQGNNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5349016
• LogD (pH = 7.4): 1.5349724
• Log P: 1.5349734
• 摩尔折射率: 93.774 cm^3
• 极化性: 31.975182 Å^3
• 极化表面积: 69.48 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: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.45
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5