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

• ChemBase编号: 694918
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(c2nc(nc(c2)O)C)CC1)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C19H24N6O/c1-11-9-18(25-19(20-11)12(2)13(3)23-25)24-7-5-15(6-8-24)16-10-17(26)22-14(4)21-16/h9-10,15H,5-8H2,1-4H3,(H,21,22,26)
• InChIKey: SJTFGWPRMHXSEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693321
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1702368
• LogD (pH = 7.4): 3.1705937
• Log P: 3.1706004
• 摩尔折射率: 111.6505 cm^3
• 极化性: 37.39663 Å^3
• 极化表面积: 79.44 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.94
• 极化表面积: 79.44 Å^2
• 可自由旋转的化学键: 2