2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(furan-2-ylmethyl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 615550
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(N3CC(N(Cc4occc4)CC3)CCO)ncnc1nc(cc2C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)c1ncnc2c1c(C)cc(n2)C
• InChI: InChI=1S/C20H25N5O2/c1-14-10-15(2)23-19-18(14)20(22-13-21-19)25-7-6-24(16(11-25)5-8-26)12-17-4-3-9-27-17/h3-4,9-10,13,16,26H,5-8,11-12H2,1-2H3
• InChIKey: XIVXAVDDVZZMAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(furan-2-ylmethyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl}-1-(furan-2-ylmethyl)piperazin-2-yl)ethanol
• 别名: 2-[4-(5,7-dimethylpyrido[2,3-d]pyrimidin-4-yl)-1-(2-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.025335424
• LogD (pH = 7.4): 1.6294754
• Log P: 1.9411517
• 摩尔折射率: 106.4727 cm^3
• 极化性: 39.914246 Å^3
• 极化表面积: 78.52 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: 1
• Log P: 0.91
• LOG S: -1.65
• 极化表面积: 78.52 Å^2
• 可自由旋转的化学键: 5