N-(furan-2-ylmethyl)-1,3-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 693333
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1occc1)CCN1CCOCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N(Cc1ccco1)CCN1CCOCC1)C
• InChI: InChI=1S/C17H23N5O2S/c1-13-15-16(20(2)19-13)18-17(25-15)22(12-14-4-3-9-24-14)6-5-21-7-10-23-11-8-21/h3-4,9H,5-8,10-12H2,1-2H3
• InChIKey: ATUBHMWKQKJAKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-1,3-dimethyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-(furan-2-ylmethyl)-1,3-dimethyl-N-[2-(morpholin-4-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-(2-furylmethyl)-1,3-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3922472
• LogD (pH = 7.4): 2.0412753
• Log P: 2.0608726
• 摩尔折射率: 108.8247 cm^3
• 极化性: 37.294376 Å^3
• 极化表面积: 59.56 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -2.16
• 极化表面积: 59.56 Å^2
• 可自由旋转的化学键: 6