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

• ChemBase编号: 199429
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12[nH]c3c(c2ncnc1N(CC1OCCO1)C)cc(cc3)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncnc(c1[nH]2)N(CC1OCCO1)C
• InChI: InChI=1S/C16H18N4O2/c1-10-3-4-12-11(7-10)14-15(19-12)16(18-9-17-14)20(2)8-13-21-5-6-22-13/h3-4,7,9,13,19H,5-6,8H2,1-2H3
• InChIKey: ZTJRMNYKYQNZDZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255339
• PubChem CID: 908103

理论计算性质

• Acid pKa: 12.474527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8276918
• LogD (pH = 7.4): 2.8295238
• Log P: 2.8295505
• 摩尔折射率: 84.4034 cm^3
• 极化性: 34.03432 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