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

• ChemBase编号: 703349
• 分子式: C19H24F3N3O
• 平均质量: 367.4085696
• 单一同位素质量: 367.18714706
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CC12CC3CC(C1)CC(C2)C3)(F)(F)F
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c1-11-2-15(19(20,21)22)25-16(24-11)10-23-17(26)9-18-6-12-3-13(7-18)5-14(4-12)8-18/h2,12-14H,3-10H2,1H3,(H,23,26)
• InChIKey: OHVKZCNTICRIPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.806612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5002642
• LogD (pH = 7.4): 3.5002558
• Log P: 3.5002716
• 摩尔折射率: 90.6372 cm^3
• 极化性: 34.368828 Å^3
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.63
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 4