ethyl 2-{1-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]piperidin-2-yl}acetate

• ChemBase编号: 728449
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)Cc1c(nc(nc1C)N)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H26N4O3/c1-4-24-16(23)9-13-7-5-6-8-21(13)15(22)10-14-11(2)19-17(18)20-12(14)3/h13H,4-10H2,1-3H3,(H2,18,19,20)
• InChIKey: UNQJOUMOQIBEIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.39716798
• LogD (pH = 7.4): 0.56567717
• Log P: 0.5683249
• 摩尔折射率: 91.5888 cm^3
• 极化性: 34.74571 Å^3
• 极化表面积: 98.41 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: 1
• Log P: 1.31
• LOG S: -2.76
• 极化表面积: 98.41 Å^2
• 可自由旋转的化学键: 6