5-(2-{[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: 695018
• 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)NCCc1sc(nn1)N)c(nn2C)C
• Canonical SMILES: Nc1nnc(s1)CCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C16H17N9S/c1-9-12-14(19-8-6-11-22-23-16(17)26-11)20-13(10-5-3-4-7-18-10)21-15(12)25(2)24-9/h3-5,7H,6,8H2,1-2H3,(H2,17,23)(H,19,20,21)
• InChIKey: ZCVYXUVIHXAICX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[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-(2-{[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-[2-(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: 14.973572
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.2460039
• LogD (pH = 7.4): 1.2461569
• Log P: 1.2461588
• 摩尔折射率: 124.0309 cm^3
• 极化性: 37.508667 Å^3
• 极化表面积: 120.32 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: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.35
• 极化表面积: 120.32 Å^2
• 可自由旋转的化学键: 5