2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase编号: 860657
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c1(n(CC(=O)Nc2c(c(c(cc2)F)F)F)ccn1)c1nc(ncc1)C(C)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccnc(n1)C(C)C)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C18H16F3N5O/c1-10(2)17-22-6-5-13(25-17)18-23-7-8-26(18)9-14(27)24-12-4-3-11(19)15(20)16(12)21/h3-8,10H,9H2,1-2H3,(H,24,27)
• InChIKey: RMOKZFLTZLGDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(propan-2-yl)pyrimidin-4-yl]-1H-imidazol-1-yl}-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC传统名: 2-[2-(2-isopropylpyrimidin-4-yl)imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide
• 别名: 2-[2-(2-isopropylpyrimidin-4-yl)-1H-imidazol-1-yl]-N-(2,3,4-trifluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.343132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7120743
• LogD (pH = 7.4): 3.7136502
• Log P: 3.713719
• 摩尔折射率: 104.1403 cm^3
• 极化性: 34.68757 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.36
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5