N-(butan-2-yl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 688600
• 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(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1ccncc1)C
• InChI: InChI=1S/C17H22N4O3/c1-4-13(3)21(10-14-5-7-18-8-6-14)15(22)11-20-9-12(2)16(23)19-17(20)24/h5-9,13H,4,10-11H2,1-3H3,(H,19,23,24)
• InChIKey: LJTUUTGEVCXWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-(pyridin-4-ylmethyl)-N-(sec-butyl)acetamide
• 别名: N-(sec-butyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5754204
• LogD (pH = 7.4): 0.6823413
• Log P: 0.68503445
• 摩尔折射率: 89.0704 cm^3
• 极化性: 34.211834 Å^3
• 极化表面积: 82.61 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: 1
• Log P: 0.76
• LOG S: -0.96
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 6