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

• ChemBase编号: 376443
• 分子式: C17H24N6S
• 平均质量: 344.47766
• 单一同位素质量: 344.1783158
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cn(nc1)C)C1CCCCC1
• Canonical SMILES: Cn1ncc(c1)CN(c1nc2c(s1)c(nn2C)C)C1CCCCC1
• InChI: InChI=1S/C17H24N6S/c1-12-15-16(22(3)20-12)19-17(24-15)23(14-7-5-4-6-8-14)11-13-9-18-21(2)10-13/h9-10,14H,4-8,11H2,1-3H3
• InChIKey: HJGIDLUSGOTULP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-cyclohexyl-1,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-cyclohexyl-1,3-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 3.4274452
• LogD (pH = 7.4): 3.4276104
• Log P: 3.4276123
• 摩尔折射率: 119.2578 cm^3
• 极化性: 36.75338 Å^3
• 极化表面积: 51.77 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: 2.92
• LOG S: -4.21
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4