2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[3-(pyridin-3-yl)propyl]benzamide

• ChemBase编号: 707045
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: C1(=O)N(c2c(C(=O)NCCCc3cnccc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C19H20N4O3/c24-17-9-12-23(19(26)22-17)16-8-2-1-7-15(16)18(25)21-11-4-6-14-5-3-10-20-13-14/h1-3,5,7-8,10,13H,4,6,9,11-12H2,(H,21,25)(H,22,24,26)
• InChIKey: YBMLTZYISYWIOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.123773
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.89031684
• LogD (pH = 7.4): 0.9813615
• Log P: 0.9827737
• 摩尔折射率: 96.2066 cm^3
• 极化性: 36.44597 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.14
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6