3-(3-hydroxypropyl)-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 209257
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCCO
• Canonical SMILES: OCCCn1cnc2c(c1=O)n(C)c1c2cc(cc1)OC
• InChI: InChI=1S/C15H17N3O3/c1-17-12-5-4-10(21-2)8-11(12)13-14(17)15(20)18(9-16-13)6-3-7-19/h4-5,8-9,19H,3,6-7H2,1-2H3
• InChIKey: JKDWGVZKCHVRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxypropyl)-8-methoxy-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 3-(3-hydroxypropyl)-8-methoxy-5-methylpyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164265167
• PubChem CID: 1786021

理论计算性质

• Acid pKa: 15.931732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40245512
• LogD (pH = 7.4): 0.4030361
• Log P: 0.4030435
• 摩尔折射率: 81.2777 cm^3
• 极化性: 30.620256 Å^3
• 极化表面积: 67.06 Å^2
• 可自由旋转的化学键: 4
• 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