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

• ChemBase编号: 772778
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(C(c1ncncc1)C)C
• Canonical SMILES: O=C(N(C(c1ccncn1)C)C)Cn1nc(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C18H19N5O2/c1-12-14-6-4-5-7-15(14)18(25)23(21-12)10-17(24)22(3)13(2)16-8-9-19-11-20-16/h4-9,11,13H,10H2,1-3H3
• InChIKey: PAULOKDJQCRXMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-[1-(pyrimidin-4-yl)ethyl]acetamide
• 别名: N-methyl-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)-N-[1-(4-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.556853
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6282797
• LogD (pH = 7.4): 0.6283016
• Log P: 0.62830186
• 摩尔折射率: 93.8418 cm^3
• 极化性: 35.065247 Å^3
• 极化表面积: 78.76 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: 5
• 质子供体: 0
• Log P: -0.68
• LOG S: -2.39
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4