1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}azepane-2-carboxamide

• ChemBase编号: 851662
• 分子式: C16H23F3N4O
• 平均质量: 344.3752296
• 单一同位素质量: 344.18239604
• SMILES: C(c1nc(nc(c1)C)CCNC(=O)C1N(C)CCCCC1)(F)(F)F
• Canonical SMILES: Cc1nc(CCNC(=O)C2CCCCCN2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H23F3N4O/c1-11-10-13(16(17,18)19)22-14(21-11)7-8-20-15(24)12-6-4-3-5-9-23(12)2/h10,12H,3-9H2,1-2H3,(H,20,24)
• InChIKey: LFTUQNOPWGFVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}azepane-2-carboxamide
• IUPAC传统名: 1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}azepane-2-carboxamide
• 别名: 1-methyl-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-2-azepanecarboxamide

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: 13.637655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.19081753
• LogD (pH = 7.4): 1.5996242
• Log P: 2.4601486
• 摩尔折射率: 84.9601 cm^3
• 极化性: 31.848463 Å^3
• 极化表面积: 58.12 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.13
• 极化表面积: 58.12 Å^2