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

• ChemBase编号: 697908
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: C1(=O)N(c2c(C(=O)N(C(c3ncncc3)C)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H19N5O3/c1-12(14-7-9-19-11-20-14)22(2)17(25)13-5-3-4-6-15(13)23-10-8-16(24)21-18(23)26/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,24,26)
• InChIKey: ISMOEYUSFVVTLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.124011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41759485
• LogD (pH = 7.4): 0.41753677
• Log P: 0.4176181
• 摩尔折射率: 94.5402 cm^3
• 极化性: 35.581997 Å^3
• 极化表面积: 95.5 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: 1
• Log P: -0.47
• LOG S: -2.69
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4