N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 605176
• 分子式: C12H19N5O3S2
• 平均质量: 345.44096
• 单一同位素质量: 345.09293149
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC1OCCN(C1)S(=O)(=O)C)C
• InChI: InChI=1S/C12H19N5O3S2/c1-8-10-11(16(2)15-8)14-12(21-10)13-6-9-7-17(4-5-20-9)22(3,18)19/h9H,4-7H2,1-3H3,(H,13,14)
• InChIKey: MRBLNAVPTDQHIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.021785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.57793754
• LogD (pH = 7.4): -0.57741946
• Log P: -0.5774127
• 摩尔折射率: 95.1288 cm^3
• 极化性: 32.89939 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.09
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3