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

• ChemBase编号: 468928
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCNc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H18N6O3/c1-11-8-14(24)22-17(21-11)19-7-6-18-15(25)10-23-16(26)13-5-3-2-4-12(13)9-20-23/h2-5,8-9H,6-7,10H2,1H3,(H,18,25)(H2,19,21,22,24)
• InChIKey: WELSMIQJELFYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-{2-[(4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)amino]ethyl}-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.101955
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.39136282
• LogD (pH = 7.4): -0.37691212
• Log P: -0.3690239
• 摩尔折射率: 96.6509 cm^3
• 极化性: 34.953285 Å^3
• 极化表面积: 115.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.94
• LOG S: -2.29
• 极化表面积: 121.77 Å^2
• 可自由旋转的化学键: 6