6-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 661887
• 分子式: C13H19F3N4O2
• 平均质量: 320.3107696
• 单一同位素质量: 320.14601053
• SMILES: C(c1nc(nc(c1)C)CNCC1(O)CNCCOC1)(F)(F)F
• Canonical SMILES: Cc1nc(CNCC2(O)CNCCOC2)nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H19F3N4O2/c1-9-4-10(13(14,15)16)20-11(19-9)5-18-7-12(21)6-17-2-3-22-8-12/h4,17-18,21H,2-3,5-8H2,1H3
• InChIKey: KUSRYZJEXRNDNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-[({[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.300801
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4723504
• LogD (pH = 7.4): -1.8257195
• Log P: -0.022462578
• 摩尔折射率: 73.3252 cm^3
• 极化性: 28.066505 Å^3
• 极化表面积: 79.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 3
• Log P: -0.13
• LOG S: 0.49
• 极化表面积: 79.3 Å^2