2-(4-methyl-1,4-diazepan-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}acetamide

• ChemBase编号: 391976
• 分子式: C16H24F3N5O
• 平均质量: 359.3898696
• 单一同位素质量: 359.19329507
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)CN1CCN(CCC1)C)(F)(F)F
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C16H24F3N5O/c1-12-10-13(16(17,18)19)22-14(21-12)4-5-20-15(25)11-24-7-3-6-23(2)8-9-24/h10H,3-9,11H2,1-2H3,(H,20,25)
• InChIKey: HGCFQZPREFNBIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.059964
• LogD (pH = 7.4): -0.28381822
• Log P: 0.9702822
• 摩尔折射率: 89.3873 cm^3
• 极化性: 33.375217 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -3.31
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5