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

• ChemBase编号: 731287
• 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)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N2CCC(CC2)N2CCSCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H28N6S/c1-3-4-16-20-17-15(13-19-22(17)2)18(21-16)24-7-5-14(6-8-24)23-9-11-25-12-10-23/h13-14H,3-12H2,1-2H3
• InChIKey: YYXGGPVNWVGBHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-yl)thiomorpholine
• 别名: 1-methyl-6-propyl-4-(4-thiomorpholin-4-ylpiperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.73

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.57992756
• LogD (pH = 7.4): 1.222068
• Log P: 2.5903523
• 摩尔折射率: 117.3116 cm^3
• 极化性: 40.24079 Å^3
• 极化表面积: 50.08 Å^2