4-(6-methyl-2-phenylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 478315
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1c(N2CC(CN3CCCC3)(O)COCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-17-13-19(23-20(22-17)18-7-3-2-4-8-18)25-11-12-27-16-21(26,15-25)14-24-9-5-6-10-24/h2-4,7-8,13,26H,5-6,9-12,14-16H2,1H3
• InChIKey: YZMZAXXNVFFVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methyl-2-phenylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-(6-methyl-2-phenylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-(6-methyl-2-phenylpyrimidin-4-yl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.266952
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3029581
• LogD (pH = 7.4): 0.9394306
• Log P: 2.684841
• 摩尔折射率: 117.9537 cm^3
• 极化性: 41.508682 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.18
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 4