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

• ChemBase编号: 724439
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC(c1cccnc1)N1CCOCC1)C
• InChI: InChI=1S/C17H22N6OS/c1-12-15-16(22(2)21-12)20-17(25-15)19-11-14(13-4-3-5-18-10-13)23-6-8-24-9-7-23/h3-5,10,14H,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: BINFFWSNTCDDFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.312067
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6450619
• LogD (pH = 7.4): 1.1931975
• Log P: 1.2074548
• 摩尔折射率: 109.7123 cm^3
• 极化性: 37.66814 Å^3
• 极化表面积: 68.1 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: 1
• Log P: 1.03
• LOG S: -0.39
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5