N3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase编号: 714368
• 分子式: C14H18N6S
• 平均质量: 302.39792
• 单一同位素质量: 302.13136561
• SMILES: c12c(c(nn2C)C)sc(n1)NCCCNc1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCCNc1cccnc1)C
• InChI: InChI=1S/C14H18N6S/c1-10-12-13(20(2)19-10)18-14(21-12)17-8-4-7-16-11-5-3-6-15-9-11/h3,5-6,9,16H,4,7-8H2,1-2H3,(H,17,18)
• InChIKey: FXJMEGXTZJARFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC传统名: N3-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-N1-(pyridin-3-yl)propane-1,3-diamine
• 别名: (1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)[3-(pyridin-3-ylamino)propyl]amine

理论计算性质

JChem

• 极化性: 31.793297 Å^3
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.1016245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6477885
• LogD (pH = 7.4): 0.9511335
• Log P: 0.9575293
• 摩尔折射率: 97.4841 cm^3

Provided by Chembridge

• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.18