N-(1,3-dioxolan-2-ylmethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

• ChemBase编号: 188887
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c12[nH]c3c(c2ncnc1N(CC1OCCO1)C)cc(cc3)OC
• Canonical SMILES: COc1ccc2c(c1)c1ncnc(c1[nH]2)N(CC1OCCO1)C
• InChI: InChI=1S/C16H18N4O3/c1-20(8-13-22-5-6-23-13)16-15-14(17-9-18-16)11-7-10(21-2)3-4-12(11)19-15/h3-4,7,9,13,19H,5-6,8H2,1-2H3
• InChIKey: SALXCISTGXZPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dioxolan-2-ylmethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine
• IUPAC传统名: N-(1,3-dioxolan-2-ylmethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine

登记号

• PubChem SID: 164244797
• PubChem CID: 904676

理论计算性质

• LogD (pH = 5.5): 2.155886
• LogD (pH = 7.4): 2.158422
• Log P: 2.158458
• 摩尔折射率: 85.8254 cm^3
• 极化性: 34.775158 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
• Acid pKa: 12.456366
• 质子受体: 6
• 质子供体: 1

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds