N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 769278
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: N1(CCC(CC(=O)NCCc2cc(ncn2)O)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NCCc1ncnc(c1)O)C
• InChI: InChI=1S/C16H26N4O2/c1-12(2)20-7-4-13(5-8-20)9-15(21)17-6-3-14-10-16(22)19-11-18-14/h10-13H,3-9H2,1-2H3,(H,17,21)(H,18,19,22)
• InChIKey: NTRJFWRYQPTEDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.774233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2812235
• LogD (pH = 7.4): -0.86924976
• Log P: 1.0523376
• 摩尔折射率: 86.5799 cm^3
• 极化性: 33.255436 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: -0.47
• LOG S: -2.34
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6