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

• ChemBase编号: 409669
• 分子式: C15H21F3N4O
• 平均质量: 330.3486496
• 单一同位素质量: 330.16674597
• SMILES: C(c1nc(nc(c1)C)CNC(=O)C1N(C)CCCCC1)(F)(F)F
• Canonical SMILES: Cc1nc(CNC(=O)C2CCCCCN2C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H21F3N4O/c1-10-8-12(15(16,17)18)21-13(20-10)9-19-14(23)11-6-4-3-5-7-22(11)2/h8,11H,3-7,9H2,1-2H3,(H,19,23)
• InChIKey: WSXZHLSPHMSHIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.250275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07591783
• LogD (pH = 7.4): 1.6756743
• Log P: 2.2693682
• 摩尔折射率: 80.2607 cm^3
• 极化性: 30.032825 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 1.66
• LOG S: -3.03
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4