N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide

• ChemBase编号: 402410
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c1(N2CCN(CC(=O)N[C@H](c3ncccc3C)C)CC2)ncccn1
• Canonical SMILES: O=C(N[C@H](c1ncccc1C)C)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c1-14-5-3-6-19-17(14)15(2)22-16(25)13-23-9-11-24(12-10-23)18-20-7-4-8-21-18/h3-8,15H,9-13H2,1-2H3,(H,22,25)/t15-/m0/s1
• InChIKey: ZETUSSXHQSVHJN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(1S)-1-(3-methylpyridin-2-yl)ethyl]-2-[4-(pyrimidin-2-yl)piperazin-1-yl]acetamide
• 别名: N-[(1S)-1-(3-methyl-2-pyridinyl)ethyl]-2-[4-(2-pyrimidinyl)-1-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.978205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7688345
• LogD (pH = 7.4): 1.2386023
• Log P: 1.2488599
• 摩尔折射率: 97.4191 cm^3
• 极化性: 36.87782 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.68
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5