2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 330821
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)Cc1c(nc(nc1C)N)C
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H28N4O2/c1-14-19(15(2)24-21(22)23-14)13-20(27)25-12-4-3-5-17(25)9-6-16-7-10-18(26)11-8-16/h7-8,10-11,17,26H,3-6,9,12-13H2,1-2H3,(H2,22,23,24)
• InChIKey: ALDPZIDFWAEIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl}ethanone
• 别名: 4-(2-{1-[(2-amino-4,6-dimethyl-5-pyrimidinyl)acetyl]-2-piperidinyl}ethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.505624
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3335648
• LogD (pH = 7.4): 2.4987442
• Log P: 2.5047646
• 摩尔折射率: 107.2366 cm^3
• 极化性: 40.454773 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: 2.7
• LOG S: -3.61
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5