4-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 519299
• 分子式: C18H28N6S
• 平均质量: 360.52012
• 单一同位素质量: 360.20961593
• SMILES: c12c(nc(nc1N1CCC(N3CCSCC3)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(c1nc(N2CCC(CC2)N2CCSCC2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C18H28N6S/c1-13(2)16-20-17-15(12-19-22(17)3)18(21-16)24-6-4-14(5-7-24)23-8-10-25-11-9-23/h12-14H,4-11H2,1-3H3
• InChIKey: LJOAHVBCXPDRGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-(1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)thiomorpholine
• 别名: 6-isopropyl-1-methyl-4-[4-(4-thiomorpholinyl)-1-piperidinyl]-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.44589174
• LogD (pH = 7.4): 1.3391777
• Log P: 2.7067747
• 摩尔折射率: 117.2851 cm^3
• 极化性: 40.240574 Å^3
• 极化表面积: 50.08 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: 0
• Log P: 1.08
• LOG S: -1.74
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 3