2-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 198866
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c12[nH]c3c(c2ncnc1N1Cc2c(CC1)cccc2)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H20N4O2/c1-26-17-9-15-16(10-18(17)27-2)24-20-19(15)22-12-23-21(20)25-8-7-13-5-3-4-6-14(13)11-25/h3-6,9-10,12,24H,7-8,11H2,1-2H3
• InChIKey: NSBJDDCFSJGFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{7,8-dimethoxy-5H-pyrimido[5,4-b]indol-4-yl}-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164254776
• PubChem CID: 1802992

理论计算性质

• Acid pKa: 12.323901
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.686397
• LogD (pH = 7.4): 3.7045057
• Log P: 3.7047462
• 摩尔折射率: 105.3552 cm^3
• 极化性: 41.77488 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 3
• 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