N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide

• ChemBase编号: 713238
• 分子式: C16H15N5O4
• 平均质量: 341.3214
• 单一同位素质量: 341.11240399
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H15N5O4/c22-13(17-6-5-11-7-18-16(25)20-14(11)23)9-21-15(24)12-4-2-1-3-10(12)8-19-21/h1-4,7-8H,5-6,9H2,(H,17,22)(H2,18,20,23,25)
• InChIKey: WADJGZKZDDVPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-2-(1-oxo-1,2-dihydrophthalazin-2-yl)acetamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-2-(1-oxophthalazin-2-yl)acetamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]-2-(1-oxo-2(1H)-phthalazinyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.012736
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8250048
• LogD (pH = 7.4): -0.82603765
• Log P: -0.82499164
• 摩尔折射率: 88.4725 cm^3
• 极化性: 32.506428 Å^3
• 极化表面积: 119.97 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: 3
• Log P: -0.73
• LOG S: -2.38
• 极化表面积: 129.71 Å^2
• 可自由旋转的化学键: 5