N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 627064
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(Cc1occc1)CO)C
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C15H19N3O5/c1-17-12(7-13(20)18(2)15(17)22)14(21)16-8-10(9-19)6-11-4-3-5-23-11/h3-5,7,10,19H,6,8-9H2,1-2H3,(H,16,21)
• InChIKey: DJFASKLGLUQNHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.596252
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0316861
• LogD (pH = 7.4): -1.0316858
• Log P: -1.0316858
• 摩尔折射率: 82.6019 cm^3
• 极化性: 30.860296 Å^3
• 极化表面积: 103.09 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: 5
• 质子供体: 2
• Log P: 0.02
• LOG S: -2.87
• 极化表面积: 106.47 Å^2
• 可自由旋转的化学键: 6