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

• ChemBase编号: 544653
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N(Cc1cscc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)CCn1ccc(=O)[nH]c1=O)Cc1cscc1)C
• InChI: InChI=1S/C16H21N3O3S/c1-3-12(2)19(10-13-6-9-23-11-13)15(21)5-8-18-7-4-14(20)17-16(18)22/h4,6-7,9,11-12H,3,5,8,10H2,1-2H3,(H,17,20,22)
• InChIKey: YCVRRRLMIUGKMH-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-(thiophen-3-ylmethyl)propanamide
• IUPAC传统名: 3-(2,4-dioxo-3H-pyrimidin-1-yl)-N-(sec-butyl)-N-(thiophen-3-ylmethyl)propanamide
• 别名: N-(sec-butyl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-(3-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5245875
• LogD (pH = 7.4): 1.5227498
• Log P: 1.5246111
• 摩尔折射率: 88.6754 cm^3
• 极化性: 33.790554 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.85
• 极化表面积: 75.17 Å^2
• 可自由旋转的化学键: 7