4-(hydroxymethyl)-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol

• ChemBase编号: 448717
• 分子式: C16H23F3N4O2
• 平均质量: 360.3746296
• 单一同位素质量: 360.17731066
• SMILES: n1c(nc(C(F)(F)F)cc1N1CCC(O)(CO)CCC1)N1CCCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)c1nc(nc(c1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C16H23F3N4O2/c17-16(18,19)12-10-13(21-14(20-12)23-6-1-2-7-23)22-8-3-4-15(25,11-24)5-9-22/h10,24-25H,1-9,11H2
• InChIKey: GBZYJJQOZBCMMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[2-(1-pyrrolidinyl)-6-(trifluoromethyl)-4-pyrimidinyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835863
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.26285
• LogD (pH = 7.4): 2.2774622
• Log P: 2.277652
• 摩尔折射率: 89.5325 cm^3
• 极化性: 32.09797 Å^3
• 极化表面积: 72.72 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.16
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4