5-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 618824
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(ncc1)c1ncc(cc1)CC)c2)C
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C20H21N5O/c1-4-14-5-7-16(22-12-14)19-21-9-10-25(19)13-15-6-8-17-18(11-15)24(3)20(26)23(17)2/h5-12H,4,13H2,1-3H3
• InChIKey: QVPFBAHXTLCUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{[2-(5-ethylpyridin-2-yl)imidazol-1-yl]methyl}-1,3-dimethyl-1,3-benzodiazol-2-one
• 别名: 5-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2139819
• LogD (pH = 7.4): 3.2159996
• Log P: 3.2160256
• 摩尔折射率: 110.9056 cm^3
• 极化性: 38.58972 Å^3
• 极化表面积: 54.26 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.81
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 4