1-methyl-3-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}pyrrolidin-2-one

• ChemBase编号: 663476
• 分子式: C17H16N6O
• 平均质量: 320.34854
• 单一同位素质量: 320.13855916
• SMILES: n1(c(c2cnc(nc2)c2ncccc2)ncc1)C1C(=O)N(CC1)C
• Canonical SMILES: O=C1N(C)CCC1n1ccnc1c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H16N6O/c1-22-8-5-14(17(22)24)23-9-7-19-16(23)12-10-20-15(21-11-12)13-4-2-3-6-18-13/h2-4,6-7,9-11,14H,5,8H2,1H3
• InChIKey: RWEBQBJITHCHSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H-imidazol-1-yl}pyrrolidin-2-one
• IUPAC传统名: 1-methyl-3-{2-[2-(pyridin-2-yl)pyrimidin-5-yl]imidazol-1-yl}pyrrolidin-2-one
• 别名: 1-methyl-3-[2-(2-pyridin-2-ylpyrimidin-5-yl)-1H-imidazol-1-yl]pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.62322646
• LogD (pH = 7.4): 0.9531707
• Log P: 0.9600936
• 摩尔折射率: 108.8995 cm^3
• 极化性: 34.70089 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.65
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 3