2-methyl-6-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 465058
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(N3CC(c4nc(nc(c4)O)C)CCC3)cc(nc1ccn2)CCC
• Canonical SMILES: CCCc1cc(N2CCCC(C2)c2cc(O)nc(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C19H24N6O/c1-3-5-15-10-19(25-17(23-15)7-8-20-25)24-9-4-6-14(12-24)16-11-18(26)22-13(2)21-16/h7-8,10-11,14H,3-6,9,12H2,1-2H3,(H,21,22,26)
• InChIKey: PIEZYFWAOUDKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-[1-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-3-yl]pyrimidin-4-ol

理论计算性质

JChem

• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.671297
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6851363
• LogD (pH = 7.4): 3.6852112
• Log P: 3.6852145
• 摩尔折射率: 111.0917 cm^3
• 极化性: 37.55374 Å^3

Provided by Chembridge

• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.08