2-(2-{2-[2-(methylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione

• ChemBase编号: 655091
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: n1(c(=O)c2c(c(=O)[nH]1)cccc2)CCn1c(c2cnc(nc2)SC)ncc1
• Canonical SMILES: CSc1ncc(cn1)c1nccn1CCn1[nH]c(=O)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H16N6O2S/c1-27-18-20-10-12(11-21-18)15-19-6-7-23(15)8-9-24-17(26)14-5-3-2-4-13(14)16(25)22-24/h2-7,10-11H,8-9H2,1H3,(H,22,25)
• InChIKey: XTFBMCIEBUTTRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{2-[2-(methylsulfanyl)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-1,2,3,4-tetrahydrophthalazine-1,4-dione
• IUPAC传统名: 2-(2-{2-[2-(methylsulfanyl)pyrimidin-5-yl]imidazol-1-yl}ethyl)-3H-phthalazine-1,4-dione
• 别名: 2-(2-{2-[2-(methylthio)pyrimidin-5-yl]-1H-imidazol-1-yl}ethyl)-2,3-dihydrophthalazine-1,4-dione

理论计算性质

JChem

• Acid pKa: 13.7772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2776017
• LogD (pH = 7.4): 1.6456865
• Log P: 1.6542314
• 摩尔折射率: 113.9228 cm^3
• 极化性: 38.78332 Å^3
• 极化表面积: 93.01 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: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.4
• 极化表面积: 98.46 Å^2
• 可自由旋转的化学键: 5