N-{[1-(dimethylamino)cyclohexyl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 453681
• 分子式: C15H25N5S
• 平均质量: 307.4575
• 单一同位素质量: 307.18306683
• SMILES: c12c(c(nn2C)C)sc(n1)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C15H25N5S/c1-11-12-13(20(4)18-11)17-14(21-12)16-10-15(19(2)3)8-6-5-7-9-15/h5-10H2,1-4H3,(H,16,17)
• InChIKey: QUYIVJCXHDUHNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.364309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.82385373
• LogD (pH = 7.4): 0.3904821
• Log P: 2.5824268
• 摩尔折射率: 99.4157 cm^3
• 极化性: 33.793564 Å^3
• 极化表面积: 45.98 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: 1
• Log P: 3.02
• LOG S: -3.01
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4