N-methyl-2-(4-methyl-1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide

• ChemBase编号: 788419
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nc(c2c(c1=O)cccc2)C)CC(=O)N(Cc1cnc(nc1)NC)C
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)Cn1nc(C)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H20N6O2/c1-12-14-6-4-5-7-15(14)17(26)24(22-12)11-16(25)23(3)10-13-8-20-18(19-2)21-9-13/h4-9H,10-11H2,1-3H3,(H,19,20,21)
• InChIKey: SMGSSACOYDWSSP-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-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• IUPAC传统名: N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)-N-{[2-(methylamino)pyrimidin-5-yl]methyl}acetamide
• 别名: N-methyl-N-{[2-(methylamino)-5-pyrimidinyl]methyl}-2-(4-methyl-1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.5551195
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12797022
• LogD (pH = 7.4): 0.12960896
• Log P: 0.1296299
• 摩尔折射率: 100.0099 cm^3
• 极化性: 36.21728 Å^3
• 极化表面积: 90.79 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: 1
• Log P: -0.47
• LOG S: -2.68
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5