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

• ChemBase编号: 706064
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC(c2ncc(cc2)C)(CC1)O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H25N5O/c1-13-5-6-17(21-12-13)20(26)7-9-24(10-8-20)18-11-14(2)22-19-15(3)16(4)23-25(18)19/h5-6,11-12,26H,7-10H2,1-4H3
• InChIKey: FTUSKPPKHGUMSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.397741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1554577
• LogD (pH = 7.4): 2.2726324
• Log P: 2.27437
• 摩尔折射率: 112.4185 cm^3
• 极化性: 38.361717 Å^3
• 极化表面积: 66.55 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: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 66.55 Å^2
• 可自由旋转的化学键: 2