N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase编号: 196871
• 分子式: C28H26N6O4
• 平均质量: 510.54384
• 单一同位素质量: 510.20155334
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1Cc1cnccc1)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc2c(n(c1=N)Cc1cccnc1)nc1n(c2=O)cccc1
• InChI: InChI=1S/C28H26N6O4/c1-37-22-9-8-18(14-23(22)38-2)10-12-31-27(35)20-15-21-26(32-24-7-3-4-13-33(24)28(21)36)34(25(20)29)17-19-6-5-11-30-16-19/h3-9,11,13-16,29H,10,12,17H2,1-2H3,(H,31,35)
• InChIKey: VAXAEORIMVLGOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

登记号

• PubChem SID: 164252781
• PubChem CID: 3798938

理论计算性质

• Acid pKa: 14.934568
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.6204321
• LogD (pH = 7.4): 1.6354421
• Log P: 1.6356354
• 摩尔折射率: 164.2926 cm^3
• 极化性: 53.55114 Å^3
• 极化表面积: 120.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds