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

• ChemBase编号: 704699
• 分子式: C13H16N6S
• 平均质量: 288.37134
• 单一同位素质量: 288.11571554
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n[nH]c(c1)C1CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C13H16N6S/c1-7-11-12(19(2)18-7)15-13(20-11)14-6-9-5-10(17-16-9)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: VKAINEORIIOVTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.354471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5735791
• LogD (pH = 7.4): 1.5741943
• Log P: 1.5742027
• 摩尔折射率: 90.6137 cm^3
• 极化性: 29.409966 Å^3
• 极化表面积: 71.42 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: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.1
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 4