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

• ChemBase编号: 819542
• 分子式: C15H15N9S
• 平均质量: 353.4049
• 单一同位素质量: 353.11711253
• SMILES: c12nc(nc(c1cnn2C)NC(c1sc(nn1)N)C)c1cnccc1
• Canonical SMILES: Nc1nnc(s1)C(Nc1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C15H15N9S/c1-8(14-22-23-15(16)25-14)19-12-10-7-18-24(2)13(10)21-11(20-12)9-4-3-5-17-6-9/h3-8H,1-2H3,(H2,16,23)(H,19,20,21)
• InChIKey: XYXLHGDCXDKGLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.098946
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.9838316
• LogD (pH = 7.4): 0.9919288
• Log P: 0.99203336
• 摩尔折射率: 119.6059 cm^3
• 极化性: 35.824226 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: -0.22
• LOG S: -2.9
• 极化表面积: 120.32 Å^2
• 可自由旋转的化学键: 4