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

• ChemBase编号: 596631
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(no1)C)CC
• Canonical SMILES: CCC(c1onc(n1)C)Nc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C12H16N6OS/c1-5-8(11-13-7(3)17-19-11)14-12-15-10-9(20-12)6(2)16-18(10)4/h8H,5H2,1-4H3,(H,14,15)
• InChIKey: UJXXBAXWXYWWBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.639498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1572747
• LogD (pH = 7.4): 2.1577265
• Log P: 2.157757
• 摩尔折射率: 88.6908 cm^3
• 极化性: 28.498701 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.82
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4