N-(butan-2-yl)-3-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-(pyridin-4-ylmethyl)propanamide

• ChemBase编号: 865327
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1ccncc1)C
• InChI: InChI=1S/C17H22N4O3/c1-3-13(2)21(12-14-4-8-18-9-5-14)16(23)7-11-20-10-6-15(22)19-17(20)24/h4-6,8-10,13H,3,7,11-12H2,1-2H3,(H,19,22,24)
• InChIKey: OAQRLLWMGCFDJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41687235
• LogD (pH = 7.4): 0.5230158
• Log P: 0.5264967
• 摩尔折射率: 89.4127 cm^3
• 极化性: 34.211838 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -1.85
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 7