N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 351758
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1nc(nc(c1)O)C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C16H25N5O3/c1-10(2)21-7-6-18-16(24)13(21)9-14(22)17-5-4-12-8-15(23)20-11(3)19-12/h8,10,13H,4-7,9H2,1-3H3,(H,17,22)(H,18,24)(H,19,20,23)
• InChIKey: YJBOKUMLWQIWQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.9981575
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5343187
• LogD (pH = 7.4): -0.10470047
• Log P: 0.07147114
• 摩尔折射率: 89.6111 cm^3
• 极化性: 34.433247 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.36
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 6