N,1,3-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 688196
• 分子式: C17H18N8S
• 平均质量: 366.44342
• 单一同位素质量: 366.13751362
• SMILES: c12c(c(nc(n1)c1ncccc1)N(Cc1c(nns1)C)C)c(nn2C)C
• Canonical SMILES: CN(c1nc(nc2c1c(C)nn2C)c1ccccn1)Cc1snnc1C
• InChI: InChI=1S/C17H18N8S/c1-10-13(26-23-21-10)9-24(3)16-14-11(2)22-25(4)17(14)20-15(19-16)12-7-5-6-8-18-12/h5-8H,9H2,1-4H3
• InChIKey: QBBVLOWDRRCMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N,1,3-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N,1,3-trimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7923765
• LogD (pH = 7.4): 2.7932112
• Log P: 2.7932217
• 摩尔折射率: 123.408 cm^3
• 极化性: 38.213104 Å^3
• 极化表面积: 85.51 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.77
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4