N-(2,2-dimethoxyethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase编号: 187377
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12[nH]c3c(c2ncnc1N(CC(OC)OC)C)cc(cc3)OC
• Canonical SMILES: COC(CN(c1ncnc2c1[nH]c1c2cc(cc1)OC)C)OC
• InChI: InChI=1S/C16H20N4O3/c1-20(8-13(22-3)23-4)16-15-14(17-9-18-16)11-7-10(21-2)5-6-12(11)19-15/h5-7,9,13,19H,8H2,1-4H3
• InChIKey: OXPHALQCMHFDAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethoxyethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC传统名: N-(2,2-dimethoxyethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

登记号

• PubChem SID: 164243287
• PubChem CID: 933380

理论计算性质

• Acid pKa: 12.4563675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3274107
• LogD (pH = 7.4): 2.329947
• Log P: 2.3299828
• 摩尔折射率: 87.7944 cm^3
• 极化性: 35.50661 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 6
• 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