N-[2-({1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]acetamide

• ChemBase编号: 567573
• 分子式: C16H25F3N6O
• 平均质量: 374.4045096
• 单一同位素质量: 374.20419411
• SMILES: n1c(nc(C(F)(F)F)cc1N1CCC(CC1)NCCNC(=O)C)N(C)C
• Canonical SMILES: CC(=O)NCCNC1CCN(CC1)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C16H25F3N6O/c1-11(26)20-6-7-21-12-4-8-25(9-5-12)14-10-13(16(17,18)19)22-15(23-14)24(2)3/h10,12,21H,4-9H2,1-3H3,(H,20,26)
• InChIKey: WTVNLEZMOAMHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]acetamide
• IUPAC传统名: N-[2-({1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]acetamide
• 别名: N-[2-({1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.32138
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7343605
• LogD (pH = 7.4): -0.69498575
• Log P: 1.4683865
• 摩尔折射率: 94.9907 cm^3
• 极化性: 34.258263 Å^3
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 7