1-methyl-6-(pyridin-4-yl)-N-(thiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 490427
• 分子式: C15H16N6S
• 平均质量: 312.39274
• 单一同位素质量: 312.11571554
• SMILES: c12nc(nc(c1cnn2C)NC1CCSC1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NC1CSCC1)c1ccncc1
• InChI: InChI=1S/C15H16N6S/c1-21-15-12(8-17-21)14(18-11-4-7-22-9-11)19-13(20-15)10-2-5-16-6-3-10/h2-3,5-6,8,11H,4,7,9H2,1H3,(H,18,19,20)
• InChIKey: SRXJBZZFGQSTQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-(pyridin-4-yl)-N-(thiolan-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-(pyridin-4-yl)-N-(thiolan-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-pyridin-4-yl-N-(tetrahydro-3-thienyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.783733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7283659
• LogD (pH = 7.4): 1.73044
• Log P: 1.7304665
• 摩尔折射率: 111.4092 cm^3
• 极化性: 34.167274 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.36
• LOG S: -3.04
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 3