2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide

• ChemBase编号: 607643
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1n2c(=NCCC2)sc1
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C19H21N5O2S/c1-13-15-5-2-3-6-16(15)18(26)24(22-13)11-17(25)20-9-7-14-12-27-19-21-8-4-10-23(14)19/h2-3,5-6,12H,4,7-11H2,1H3,(H,20,25)
• InChIKey: GYDIQWSYFOCZGE-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-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)acetamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.958978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2303233
• LogD (pH = 7.4): 0.020839052
• Log P: 0.13705099
• 摩尔折射率: 107.7398 cm^3
• 极化性: 39.72917 Å^3
• 极化表面积: 77.37 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: 0.0
• LOG S: -3.31
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 5