5-methoxy-4,8,8-trimethyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one

• ChemBase编号: 219673
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: c1(c(c2c(oc1=O)c1c(OC(CC1)(C)C)cc2OC)C)CC(=O)N1CCN(c2ncccn2)CC1
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N1CCN(CC1)c1ncccn1)c(=O)o2
• InChI: InChI=1S/C26H30N4O5/c1-16-18(14-21(31)29-10-12-30(13-11-29)25-27-8-5-9-28-25)24(32)34-23-17-6-7-26(2,3)35-19(17)15-20(33-4)22(16)23/h5,8-9,15H,6-7,10-14H2,1-4H3
• InChIKey: DHAFUAVSBJHEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-4,8,8-trimethyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2H,8H,9H,10H-pyrano[2,3-h]chromen-2-one
• IUPAC传统名: 5-methoxy-4,8,8-trimethyl-3-{2-oxo-2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-9H,10H-pyrano[2,3-h]chromen-2-one

登记号

• PubChem SID: 164275583
• PubChem CID: 16409564

理论计算性质

• Acid pKa: 14.636822
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6007032
• LogD (pH = 7.4): 2.602796
• Log P: 2.602823
• 摩尔折射率: 131.1226 cm^3
• 极化性: 49.649277 Å^3
• 极化表面积: 94.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds