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

• ChemBase编号: 700315
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1c(nc(cc1O)O)CCNC(=O)CC1CCN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(CC1)CC(=O)NCCc1nc(O)cc(n1)O)C
• InChI: InChI=1S/C16H26N4O3/c1-11(2)20-7-4-12(5-8-20)9-14(21)17-6-3-13-18-15(22)10-16(23)19-13/h10-12H,3-9H2,1-2H3,(H,17,21)(H2,18,19,22,23)
• InChIKey: OLZPGMAGJIWFPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.823304
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6340235
• LogD (pH = 7.4): -0.12714429
• Log P: 1.7831782
• 摩尔折射率: 88.9072 cm^3
• 极化性: 33.88524 Å^3
• 极化表面积: 98.58 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: -0.83
• LOG S: -2.15
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 6