4-(2,4-dioxoimidazolidin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 360776
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H15N5O3/c1-10-6-18-12(7-17-10)8-19-15(23)11-2-4-13(5-3-11)21-9-14(22)20-16(21)24/h2-7H,8-9H2,1H3,(H,19,23)(H,20,22,24)
• InChIKey: OVKXLCRXZGRLBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9924315
• LogD (pH = 7.4): -1.0014954
• Log P: -0.99229926
• 摩尔折射率: 84.0636 cm^3
• 极化性: 31.842667 Å^3
• 极化表面积: 104.29 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: 2
• Log P: -0.71
• LOG S: -2.28
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4