2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 442907
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: O=C(Cn1nc(C)c2c(c1=O)cccc2)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H19N5O3/c1-11-9-16(24)21-15(20-11)7-8-19-17(25)10-23-18(26)14-6-4-3-5-13(14)12(2)22-23/h3-6,9H,7-8,10H2,1-2H3,(H,19,25)(H,20,21,24)
• InChIKey: GYRHQGDTOVYYII-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-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1-oxophthalazin-2-yl)-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]acetamide
• 别名: N-[2-(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)ethyl]-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.247034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4153194
• LogD (pH = 7.4): -0.42067197
• Log P: -0.41524255
• 摩尔折射率: 97.0056 cm^3
• 极化性: 35.628525 Å^3
• 极化表面积: 103.23 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: 2
• Log P: -0.74
• LOG S: -2.46
• 极化表面积: 109.74 Å^2
• 可自由旋转的化学键: 5