2-tert-butyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

• ChemBase编号: 591462
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CCNC(=O)c1c(nc(nc1)C(C)(C)C)O
• Canonical SMILES: O=C(c1cnc(nc1O)C(C)(C)C)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H19N5O4/c1-15(2,3)13-17-7-9(12(23)19-13)11(22)16-5-4-8-6-18-14(24)20-10(8)21/h6-7H,4-5H2,1-3H3,(H,16,22)(H,17,19,23)(H2,18,20,21,24)
• InChIKey: NEJZRETZLWJOOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• IUPAC传统名: 2-tert-butyl-N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide
• 别名: 2-tert-butyl-N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-4-hydroxypyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.9585495
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.6336844
• LogD (pH = 7.4): 1.6325154
• Log P: 1.6337011
• 摩尔折射率: 85.9134 cm^3
• 极化性: 31.913076 Å^3
• 极化表面积: 133.31 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: 6
• 质子供体: 4
• Log P: 0.43
• LOG S: -2.0
• 极化表面积: 140.83 Å^2
• 可自由旋转的化学键: 5