5-{2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}-1,3,6-trimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 373182
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(=O)n(c2c(n1C)cc(c(n1c(ncc1)c1cnc(N(C)C)cc1)c2)C)C
• Canonical SMILES: Cc1cc2c(cc1n1ccnc1c1ccc(nc1)N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C20H22N6O/c1-13-10-16-17(25(5)20(27)24(16)4)11-15(13)26-9-8-21-19(26)14-6-7-18(22-12-14)23(2)3/h6-12H,1-5H3
• InChIKey: IAWKPPNCPRNSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}-1,3,6-trimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-{2-[6-(dimethylamino)pyridin-3-yl]imidazol-1-yl}-1,3,6-trimethyl-1,3-benzodiazol-2-one
• 别名: 5-{2-[6-(dimethylamino)pyridin-3-yl]-1H-imidazol-1-yl}-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4893231
• LogD (pH = 7.4): 3.009356
• Log P: 3.0215933
• 摩尔折射率: 126.903 cm^3
• 极化性: 40.480495 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.29
• 极化表面积: 60.88 Å^2
• 可自由旋转的化学键: 3