8-methyl-3-(oxolan-2-ylmethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 187451
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12c(ncn(c1=O)CC1OCCC1)c1c([nH]2)ccc(c1)C
• Canonical SMILES: Cc1ccc2c(c1)c1ncn(c(=O)c1[nH]2)CC1CCCO1
• InChI: InChI=1S/C16H17N3O2/c1-10-4-5-13-12(7-10)14-15(18-13)16(20)19(9-17-14)8-11-3-2-6-21-11/h4-5,7,9,11,18H,2-3,6,8H2,1H3
• InChIKey: ZQJANKSICBIDGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-3-(oxolan-2-ylmethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 8-methyl-3-(oxolan-2-ylmethyl)-5H-pyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164243361
• PubChem CID: 4617410

理论计算性质

• Acid pKa: 11.282433
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8985803
• LogD (pH = 7.4): 1.8991338
• Log P: 1.8991914
• 摩尔折射率: 82.056 cm^3
• 极化性: 31.128113 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 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