4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine

• ChemBase编号: 708468
• 分子式: C18H27N5S
• 平均质量: 345.50548
• 单一同位素质量: 345.19871689
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(N2CCSCC2)CC1)C
• Canonical SMILES: Cc1cc(N2CCC(CC2)N2CCSCC2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H27N5S/c1-13-12-17(23-18(19-13)14(2)15(3)20-23)22-6-4-16(5-7-22)21-8-10-24-11-9-21/h12,16H,4-11H2,1-3H3
• InChIKey: IQITUHHOPZIKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)thiomorpholine
• 别名: 2,3,5-trimethyl-7-(4-thiomorpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0298531
• LogD (pH = 7.4): 0.66754967
• Log P: 2.014434
• 摩尔折射率: 112.4909 cm^3
• 极化性: 38.511402 Å^3
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.99
• 极化表面积: 36.67 Å^2
• 可自由旋转的化学键: 2