1,3-dimethyl-N-{2-[methyl(2-phenylethyl)amino]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 380092
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c12c(c(nn2C)C)sc(n1)NCCN(CCc1ccccc1)C
• Canonical SMILES: CN(CCc1ccccc1)CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C17H23N5S/c1-13-15-16(22(3)20-13)19-17(23-15)18-10-12-21(2)11-9-14-7-5-4-6-8-14/h4-8H,9-12H2,1-3H3,(H,18,19)
• InChIKey: FRLZCJKIJXVFIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.594827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21749243
• LogD (pH = 7.4): 1.4567488
• Log P: 2.8725219
• 摩尔折射率: 107.8795 cm^3
• 极化性: 36.6724 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.5
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 7