2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide

• ChemBase编号: 864259
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H19N5O2S/c1-11-13-6-4-5-7-14(13)16(24)22(20-11)10-15(23)18-8-12-9-19-17(25-3)21(12)2/h4-7,9H,8,10H2,1-3H3,(H,18,23)
• InChIKey: RJPIBZJIKCCNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}acetamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.332754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9208097
• LogD (pH = 7.4): 1.0142126
• Log P: 1.0155743
• 摩尔折射率: 98.2703 cm^3
• 极化性: 36.66492 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.09
• LOG S: -3.19
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5