N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 374861
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: N1(C(CCC(=O)NCCc2cc(ncn2)O)CCCC1)C
• Canonical SMILES: O=C(CCC1CCCCN1C)NCCc1ncnc(c1)O
• InChI: InChI=1S/C15H24N4O2/c1-19-9-3-2-4-13(19)5-6-14(20)16-8-7-12-10-15(21)18-11-17-12/h10-11,13H,2-9H2,1H3,(H,16,20)(H,17,18,21)
• InChIKey: WYJVTETZTGFGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-[2-(6-hydroxy-4-pyrimidinyl)ethyl]-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.79582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4553838
• LogD (pH = 7.4): -1.1746439
• Log P: 0.93103296
• 摩尔折射率: 81.8067 cm^3
• 极化性: 31.4175 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: -0.86
• LOG S: -1.91
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6