N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 513222
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)C(Cc1cc(C)ccn1)C
• InChI: InChI=1S/C17H22N4O3/c1-11-5-6-18-14(7-11)8-13(3)20(4)15(22)10-21-9-12(2)16(23)19-17(21)24/h5-7,9,13H,8,10H2,1-4H3,(H,19,23,24)
• InChIKey: ISHCFYFKQPTXAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: N-methyl-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-[1-(4-methylpyridin-2-yl)propan-2-yl]acetamide
• 别名: N-methyl-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.001413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44033504
• LogD (pH = 7.4): 0.63333803
• Log P: 0.63761014
• 摩尔折射率: 89.0162 cm^3
• 极化性: 34.138477 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.82
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 5