2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide

• ChemBase编号: 768305
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCc1nc2n(c1)cc(s2)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C18H17N5O2S/c1-11-8-22-9-13(20-18(22)26-11)7-19-16(24)10-23-17(25)15-6-4-3-5-14(15)12(2)21-23/h3-6,8-9H,7,10H2,1-2H3,(H,19,24)
• InChIKey: HTYCWMUJJYJCQO-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-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)acetamide
• 别名: N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-(4-methyl-1-oxophthalazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.096306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2020439
• LogD (pH = 7.4): 1.2249368
• Log P: 1.2252377
• 摩尔折射率: 110.2976 cm^3
• 极化性: 36.6122 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.38
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 4