3-[(3,5-dimethoxyphenyl)methyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 186844
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c12c(ncn(c1=O)Cc1cc(cc(c1)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1cc(OC)cc(c1)Cn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C19H17N3O3/c1-24-13-7-12(8-14(9-13)25-2)10-22-11-20-17-15-5-3-4-6-16(15)21-18(17)19(22)23/h3-9,11,21H,10H2,1-2H3
• InChIKey: ZBWBGXVVJRVEPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164242754
• PubChem CID: 933185

理论计算性质

• Acid pKa: 11.058671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3758934
• LogD (pH = 7.4): 2.3762226
• Log P: 2.3763115
• 摩尔折射率: 96.2991 cm^3
• 极化性: 36.662067 Å^3
• 极化表面积: 66.92 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: Rare Derivatives of Natural Compounds