N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 477994
• 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)NCC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(N(C)C)CNc1nc2c(s1)c(nn2C)C
• InChI: InChI=1S/C17H23N5S/c1-11-7-6-8-13(9-11)14(21(3)4)10-18-17-19-16-15(23-17)12(2)20-22(16)5/h6-9,14H,10H2,1-5H3,(H,18,19)
• InChIKey: ATHPFYVEHPLNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N~2~-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)-N~1~,N~1~-dimethyl-1-(3-methylphenyl)ethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.315111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18942931
• LogD (pH = 7.4): 1.9166216
• Log P: 3.1570492
• 摩尔折射率: 107.8359 cm^3
• 极化性: 36.668705 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -3.82
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5