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

• ChemBase编号: 188753
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c12[nH]c3c(c2ncnc1N(CC1OCCO1)C)cccc3
• Canonical SMILES: CN(c1ncnc2c1[nH]c1c2cccc1)CC1OCCO1
• InChI: InChI=1S/C15H16N4O2/c1-19(8-12-20-6-7-21-12)15-14-13(16-9-17-15)10-4-2-3-5-11(10)18-14/h2-5,9,12,18H,6-8H2,1H3
• InChIKey: FEGKBNKUAUOCIZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244663
• PubChem CID: 904637

理论计算性质

• Acid pKa: 12.322692
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.314866
• LogD (pH = 7.4): 2.3161087
• Log P: 2.3161292
• 摩尔折射率: 79.3622 cm^3
• 极化性: 32.270306 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