N-cyclopropyl-1,3-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 743206
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c12nc(sc1c(nn2C)C)N(C1CC1)Cc1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N(C1CC1)Cc1cccnc1)C
• InChI: InChI=1S/C15H17N5S/c1-10-13-14(19(2)18-10)17-15(21-13)20(12-5-6-12)9-11-4-3-7-16-8-11/h3-4,7-8,12H,5-6,9H2,1-2H3
• InChIKey: FJDONSFQTJMAAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.376007
• LogD (pH = 7.4): 2.4473631
• Log P: 2.448374
• 摩尔折射率: 94.3945 cm^3
• 极化性: 31.75596 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 1.78
• LOG S: -1.6
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4