3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

• ChemBase编号: 227645
• 分子式: C25H25N5O2
• 平均质量: 427.4983
• 单一同位素质量: 427.20082507
• SMILES: c12c3n(c4c(c3CCn1c(=O)c1c(n2)cccc1)cccc4)CC(=O)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)Cn1c2ccccc2c2c1c1nc3ccccc3c(=O)n1CC2
• InChI: InChI=1S/C25H25N5O2/c1-27-12-14-28(15-13-27)22(31)16-30-21-9-5-3-6-17(21)18-10-11-29-24(23(18)30)26-20-8-4-2-7-19(20)25(29)32/h2-9H,10-16H2,1H3
• InChIKey: MQUGPEXLWAOEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
• IUPAC传统名: 3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,13,21-triazapentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^5,^2^0]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

登记号

• PubChem SID: 164283555
• PubChem CID: 71754770

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.62621367
• LogD (pH = 7.4): 1.9641382
• Log P: 2.099131
• 摩尔折射率: 125.8777 cm^3
• 极化性: 47.616634 Å^3
• 极化表面积: 61.15 Å^2
• 可自由旋转的化学键: 2
• 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