N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine

• ChemBase编号: 619872
• 分子式: C17H26N6S
• 平均质量: 346.49354
• 单一同位素质量: 346.19396586
• SMILES: c12c(c(nc(n1)C)NC1CCN(CC1)C1CCSCC1)cnn2C
• Canonical SMILES: Cc1nc(NC2CCN(CC2)C2CCSCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H26N6S/c1-12-19-16(15-11-18-22(2)17(15)20-12)21-13-3-7-23(8-4-13)14-5-9-24-10-6-14/h11,13-14H,3-10H2,1-2H3,(H,19,20,21)
• InChIKey: JAADZOVHQKTWBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine
• IUPAC传统名: N-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-1-(thian-4-yl)piperidin-4-amine
• 别名: 1,6-dimethyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.542097
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2738519
• LogD (pH = 7.4): -0.7852194
• Log P: 1.3740523
• 摩尔折射率: 112.9419 cm^3
• 极化性: 38.39869 Å^3
• 极化表面积: 58.87 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: 1.77
• LOG S: -3.1
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 3