1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 474715
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(nc(c(cn1)C)CC)N1CCC(O)(CO)CCC1
• Canonical SMILES: CCc1nc(ncc1C)N1CCCC(CC1)(O)CO
• InChI: InChI=1S/C14H23N3O2/c1-3-12-11(2)9-15-13(16-12)17-7-4-5-14(19,10-18)6-8-17/h9,18-19H,3-8,10H2,1-2H3
• InChIKey: IHCMNBRLOLBTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-(4-ethyl-5-methylpyrimidin-2-yl)-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-(4-ethyl-5-methyl-2-pyrimidinyl)-4-(hydroxymethyl)-4-azepanol

理论计算性质

Provided by Chembridge

• Log P: 1.57
• LOG S: -2.48
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 75.9073 cm^3
• 极化性: 28.46092 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.835808
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2421811
• LogD (pH = 7.4): 1.2508696
• Log P: 1.2509817