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

• ChemBase编号: 608739
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(c1sc2c(n1)n(nc2C)C)C)C
• InChI: InChI=1S/C14H20N6OS/c1-8(2)6-10-15-11(21-18-10)7-19(4)14-16-13-12(22-14)9(3)17-20(13)5/h8H,6-7H2,1-5H3
• InChIKey: CIJBDQPTCKKCIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N,1,3-trimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,1,3-trimethyl-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): 3.1628914
• LogD (pH = 7.4): 3.1629825
• Log P: 3.1629837
• 摩尔折射率: 97.6842 cm^3
• 极化性: 32.15618 Å^3
• 极化表面积: 72.87 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: 0
• Log P: 2.23
• LOG S: -3.44
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 5