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

• ChemBase编号: 622604
• 分子式: C10H12N6OS
• 平均质量: 264.30688
• 单一同位素质量: 264.07933003
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C10H12N6OS/c1-5-8-9(16(3)14-5)13-10(18-8)11-4-7-12-6(2)17-15-7/h4H2,1-3H3,(H,11,13)
• InChIKey: WHXDMMREIUYJCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.556352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1395485
• LogD (pH = 7.4): 1.1400429
• Log P: 1.1400522
• 摩尔折射率: 79.6729 cm^3
• 极化性: 24.85032 Å^3
• 极化表面积: 81.66 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: 0.86
• LOG S: -1.86
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 3