2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 673964
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: C1(=O)N(c2c(C(=O)NCc3ncc(nc3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H17N5O3/c1-11-8-19-12(9-18-11)10-20-16(24)13-4-2-3-5-14(13)22-7-6-15(23)21-17(22)25/h2-5,8-9H,6-7,10H2,1H3,(H,20,24)(H,21,23,25)
• InChIKey: XHFHBBMIXANHOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.123627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7553027
• LogD (pH = 7.4): -0.7553678
• Log P: -0.7552865
• 摩尔折射率: 88.763 cm^3
• 极化性: 33.67471 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: -0.24
• LOG S: -2.77
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 4