6-imino-13-methyl-2-oxo-7-[3-(propan-2-yloxy)propyl]-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase编号: 201988
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12c(c(=O)n3c(n1)ccc(c3)C)cc(c(=N)n2CCCOC(C)C)C(=O)N
• Canonical SMILES: CC(OCCCn1c(=N)c(cc2c1nc1ccc(cn1c2=O)C)C(=O)N)C
• InChI: InChI=1S/C19H23N5O3/c1-11(2)27-8-4-7-23-16(20)13(17(21)25)9-14-18(23)22-15-6-5-12(3)10-24(15)19(14)26/h5-6,9-11,20H,4,7-8H2,1-3H3,(H2,21,25)
• InChIKey: RCHWYHIIAZVIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-13-methyl-2-oxo-7-[3-(propan-2-yloxy)propyl]-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: 6-imino-7-(3-isopropoxypropyl)-13-methyl-2-oxo-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: 164257898
• PubChem CID: 3768388

理论计算性质

• Acid pKa: 15.645577
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.20412621
• LogD (pH = 7.4): 0.2366642
• Log P: 0.23709533
• 摩尔折射率: 124.0045 cm^3
• 极化性: 38.301952 Å^3
• 极化表面积: 112.08 Å^2
• 可自由旋转的化学键: 6
• 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