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

• ChemBase编号: 633278
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(c(c2nc(ncc2)C(C)C)ncc1)c1c(CC(=O)N(C)C)cccc1
• Canonical SMILES: CN(C(=O)Cc1ccccc1n1ccnc1c1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C20H23N5O/c1-14(2)19-21-10-9-16(23-19)20-22-11-12-25(20)17-8-6-5-7-15(17)13-18(26)24(3)4/h5-12,14H,13H2,1-4H3
• InChIKey: OMQLQQMZGMQZKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2344415
• LogD (pH = 7.4): 3.235369
• Log P: 3.2353806
• 摩尔折射率: 122.1493 cm^3
• 极化性: 39.933712 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.91
• LOG S: -4.23
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5