6,7-dimethoxy-2-{7-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 198929
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: c12[nH]c3c(c2ncnc1N1Cc2c(cc(c(c2)OC)OC)CC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncnc1N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H22N4O3/c1-27-15-4-5-16-17(10-15)25-21-20(16)23-12-24-22(21)26-7-6-13-8-18(28-2)19(29-3)9-14(13)11-26/h4-5,8-10,12,25H,6-7,11H2,1-3H3
• InChIKey: LLXAADRMVBHRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-{7-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-{7-methoxy-5H-pyrimido[5,4-b]indol-4-yl}-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164254839
• PubChem CID: 1803222

理论计算性质

• Acid pKa: 12.13989
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5395858
• LogD (pH = 7.4): 3.5469728
• Log P: 3.5470748
• 摩尔折射率: 111.8184 cm^3
• 极化性: 44.27097 Å^3
• 极化表面积: 72.5 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