6-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 427075
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H20N4O5/c21-6-3-11-9-20(5-4-19(11)10-12-2-1-7-25-12)15(23)13-8-14(22)18-16(24)17-13/h1-2,7-8,11,21H,3-6,9-10H2,(H2,17,18,22,24)
• InChIKey: LLDWCEXUJGZKMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[4-(2-furylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.81624
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6558225
• LogD (pH = 7.4): -1.6056632
• Log P: -1.5257908
• 摩尔折射率: 88.7717 cm^3
• 极化性: 33.503475 Å^3
• 极化表面积: 115.12 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: 3
• Log P: -0.62
• LOG S: -2.52
• 极化表面积: 122.64 Å^2
• 可自由旋转的化学键: 5