1,3-dimethyl-N,N-bis(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase编号: 385842
• 分子式: C18H18N6S
• 平均质量: 350.44072
• 单一同位素质量: 350.13136561
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1ccncc1)Cc1ccncc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N(Cc1ccncc1)Cc1ccncc1)C
• InChI: InChI=1S/C18H18N6S/c1-13-16-17(23(2)22-13)21-18(25-16)24(11-14-3-7-19-8-4-14)12-15-5-9-20-10-6-15/h3-10H,11-12H2,1-2H3
• InChIKey: FNDSAPYQELPGPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N,N-bis(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N,N-bis(pyridin-4-ylmethyl)pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N,N-bis(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2703145
• LogD (pH = 7.4): 2.4863698
• Log P: 2.4896102
• 摩尔折射率: 109.639 cm^3
• 极化性: 37.489475 Å^3
• 极化表面积: 59.73 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: 4
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.86
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5