2-[1-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)piperidin-4-yl]acetamide

• ChemBase编号: 615729
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(cnn1cc(cn2)CN1CCC(CC(=O)N)CC1)c1ccccc1
• Canonical SMILES: NC(=O)CC1CCN(CC1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C20H23N5O/c21-19(26)10-15-6-8-24(9-7-15)13-16-11-22-20-18(12-23-25(20)14-16)17-4-2-1-3-5-17/h1-5,11-12,14-15H,6-10,13H2,(H2,21,26)
• InChIKey: HXARLSHMRYQTAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.05289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6996139
• LogD (pH = 7.4): 1.0547454
• Log P: 1.6963643
• 摩尔折射率: 112.2317 cm^3
• 极化性: 40.08747 Å^3
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.19
• 极化表面积: 76.52 Å^2
• 可自由旋转的化学键: 5