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

• ChemBase编号: 694494
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H21N5O2/c1-13-15-7-4-8-17(15)24-18(23-13)9-10-21-19(26)12-25-20(27)16-6-3-2-5-14(16)11-22-25/h2-3,5-6,11H,4,7-10,12H2,1H3,(H,21,26)
• InChIKey: YOMYHAZOVCFKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.746801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8514013
• LogD (pH = 7.4): 1.8517365
• Log P: 1.8517408
• 摩尔折射率: 102.4136 cm^3
• 极化性: 37.79169 Å^3
• 极化表面积: 87.55 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: 1.11
• LOG S: -2.8
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5