1-(1-cyclopropylethyl)-N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-methyl-1H-pyrazol-5-amine

• ChemBase编号: 780402
• 分子式: C15H20N6S
• 平均质量: 316.4245
• 单一同位素质量: 316.14701567
• SMILES: c12c(c(nn2C)C)sc(n1)Nc1n(ncc1C)C(C1CC1)C
• Canonical SMILES: Cc1cnn(c1Nc1sc2c(n1)n(nc2C)C)C(C1CC1)C
• InChI: InChI=1S/C15H20N6S/c1-8-7-16-21(10(3)11-5-6-11)13(8)17-15-18-14-12(22-15)9(2)19-20(14)4/h7,10-11H,5-6H2,1-4H3,(H,17,18)
• InChIKey: ZTLZXTBJHNVYNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.28

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.337385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0347002
• LogD (pH = 7.4): 3.0356033
• Log P: 3.0356154
• 摩尔折射率: 108.3439 cm^3
• 极化性: 33.00468 Å^3
• 极化表面积: 60.56 Å^2