N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 675336
• 分子式: C14H14N6S2
• 平均质量: 330.43116
• 单一同位素质量: 330.07213648
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1c2c(sn1)nc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(n1)snc2Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C14H14N6S2/c1-6-5-7(2)15-13-9(6)11(19-22-13)16-14-17-12-10(21-14)8(3)18-20(12)4/h5H,1-4H3,(H,16,17,19)
• InChIKey: LEHRCPJDRJTLOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-{4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-yl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-4,6-dimethylisothiazolo[5,4-b]pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 6.68464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2350938
• LogD (pH = 7.4): 2.5221624
• Log P: 3.2621257
• 摩尔折射率: 98.7024 cm^3
• 极化性: 33.310223 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.89
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 2