N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

• ChemBase编号: 125644
• 分子式: C27H38N6O2
• 平均质量: 478.62962
• 单一同位素质量: 478.30562449
• SMILES: O=c1[nH]c2cccnc2n(c2c1cccc2)C(=O)NCCN1CCCCC1CN(CCC)CCC
• Canonical SMILES: CCCN(CC1CCCCN1CCNC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2)CCC
• InChI: InChI=1S/C27H38N6O2/c1-3-16-31(17-4-2)20-21-10-7-8-18-32(21)19-15-29-27(35)33-24-13-6-5-11-22(24)26(34)30-23-12-9-14-28-25(23)33/h5-6,9,11-14,21H,3-4,7-8,10,15-20H2,1-2H3,(H,29,35)(H,30,34)
• InChIKey: MZDYABXXPZNUCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
• IUPAC传统名: N-(2-{2-[(dipropylamino)methyl]piperidin-1-yl}ethyl)-10-oxo-2,4,9-triazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide
• 别名: AFDX-384

登记号

• CAS号: 118290-27-0
• PubChem SID: 162219994
• PubChem CID: 119357
• Chemspider ID: 26233613
• 维基百科标题: AFDX-384

理论计算性质

• Acid pKa: 9.46698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.23088312
• LogD (pH = 7.4): 0.93464583
• Log P: 2.7375653
• 摩尔折射率: 141.4156 cm^3
• 极化性: 53.575516 Å^3
• 极化表面积: 80.81 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true