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

• ChemBase编号: 828146
• 分子式: C17H23N5S
• 平均质量: 329.46302
• 单一同位素质量: 329.16741676
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cc(CN(C)C)ccc1)C
• Canonical SMILES: CN(Cc1cccc(c1)CN(c1sc2c(n1)n(nc2C)C)C)C
• InChI: InChI=1S/C17H23N5S/c1-12-15-16(22(5)19-12)18-17(23-15)21(4)11-14-8-6-7-13(9-14)10-20(2)3/h6-9H,10-11H2,1-5H3
• InChIKey: WTAGIWOSPMZDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: N-({3-[(dimethylamino)methyl]phenyl}methyl)-N,1,3-trimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: N-{3-[(dimethylamino)methyl]benzyl}-N,1,3-trimethyl-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): -0.008566321
• LogD (pH = 7.4): 1.626685
• Log P: 3.1418786
• 摩尔折射率: 107.8829 cm^3
• 极化性: 36.74244 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 2.67
• LOG S: -2.88
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5