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

• ChemBase编号: 439794
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(CCC(CC(=O)NCc2cc(ncn2)O)CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NCc1ncnc(c1)O)C
• InChI: InChI=1S/C15H24N4O2/c1-11(2)19-5-3-12(4-6-19)7-14(20)16-9-13-8-15(21)18-10-17-13/h8,10-12H,3-7,9H2,1-2H3,(H,16,20)(H,17,18,21)
• InChIKey: IJPSHRCOGPMWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728968
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.518086
• LogD (pH = 7.4): -1.1058685
• Log P: 0.8153249
• 摩尔折射率: 81.8805 cm^3
• 极化性: 31.416025 Å^3
• 极化表面积: 78.35 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: 2
• Log P: -0.85
• LOG S: -1.92
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5