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

• ChemBase编号: 771015
• 分子式: C13H15N5S
• 平均质量: 273.3567
• 单一同位素质量: 273.10481651
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C13H15N5S/c1-8-6-14-5-4-10(8)7-15-13-16-12-11(19-13)9(2)17-18(12)3/h4-6H,7H2,1-3H3,(H,15,16)
• InChIKey: BPKPTPVETIMOCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.05034
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5847033
• LogD (pH = 7.4): 1.8555976
• Log P: 1.860965
• 摩尔折射率: 87.9897 cm^3
• 极化性: 28.726904 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -1.52
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3