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

• ChemBase编号: 574546
• 分子式: C14H21F3N4O2
• 平均质量: 334.3373496
• 单一同位素质量: 334.16166059
• SMILES: n1c(nc(C(F)(F)F)cc1N1CCC(O)(CO)CCC1)N(C)C
• Canonical SMILES: OCC1(O)CCCN(CC1)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C14H21F3N4O2/c1-20(2)12-18-10(14(15,16)17)8-11(19-12)21-6-3-4-13(23,9-22)5-7-21/h8,22-23H,3-7,9H2,1-2H3
• InChIKey: AHKBWCIEHOKTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-[2-(dimethylamino)-6-(trifluoromethyl)-4-pyrimidinyl]-4-(hydroxymethyl)-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): 1.8545043
• LogD (pH = 7.4): 1.8716315
• Log P: 1.8718545
• 摩尔折射率: 81.9915 cm^3
• 极化性: 29.178482 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: 2.3
• LOG S: -3.6
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4