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

• ChemBase编号: 751666
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1noc(c1)C1CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1noc(c1)C1CC1)C
• InChI: InChI=1S/C13H15N5OS/c1-7-11-12(18(2)16-7)15-13(20-11)14-6-9-5-10(19-17-9)8-3-4-8/h5,8H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: BDGFICPNKSTKHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-[(5-cyclopropylisoxazol-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: 13.425711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6340622
• LogD (pH = 7.4): 1.6345574
• Log P: 1.634564
• 摩尔折射率: 88.3683 cm^3
• 极化性: 28.61702 Å^3
• 极化表面积: 68.77 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: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.9
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4