5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 692222
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c1(C(=O)N2CCN(C(=O)c3occc3)CC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C19H17N5O4/c25-17-14(12-21-16(22-17)13-3-1-5-20-11-13)18(26)23-6-8-24(9-7-23)19(27)15-4-2-10-28-15/h1-5,10-12H,6-9H2,(H,21,22,25)
• InChIKey: YVGDTBMLZCIFTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-{[4-(2-furoyl)piperazin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.740804
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3277341
• LogD (pH = 7.4): 1.3354151
• Log P: 1.3357104
• 摩尔折射率: 110.5254 cm^3
• 极化性: 37.381023 Å^3
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.8
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 3