5-(1-{[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase编号: 665328
• 分子式: C16H17N9S
• 平均质量: 367.43148
• 单一同位素质量: 367.13276259
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(c1sc(nn1)N)C)c(nn2C)C
• Canonical SMILES: Nc1nnc(s1)C(Nc1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C16H17N9S/c1-8-11-13(19-9(2)15-22-23-16(17)26-15)20-12(10-6-4-5-7-18-10)21-14(11)25(3)24-8/h4-7,9H,1-3H3,(H2,17,23)(H,19,20,21)
• InChIKey: DIQGWKDQPCNVDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085339
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.579738
• LogD (pH = 7.4): 1.5798725
• Log P: 1.5798743
• 摩尔折射率: 123.8254 cm^3
• 极化性: 37.588734 Å^3
• 极化表面积: 120.32 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: 2
• Log P: 0.24
• LOG S: -3.39
• 极化表面积: 120.32 Å^2
• 可自由旋转的化学键: 4