14-(pyrimidin-5-yl)-2,17-diazatetracyclo[9.8.0.03,8.013,18]nonadeca-1(19),3(8),4,6,11,13(18)-hexaen-16-one

• ChemBase编号: 460363
• 分子式: C21H18N4O
• 平均质量: 342.39382
• 单一同位素质量: 342.14806122
• SMILES: c12c(C(CC(=O)N1)c1cncnc1)cc1c(Nc3c(CC1)cccc3)c2
• Canonical SMILES: O=C1Nc2cc3Nc4ccccc4CCc3cc2C(C1)c1cncnc1
• InChI: InChI=1S/C21H18N4O/c26-21-8-16(15-10-22-12-23-11-15)17-7-14-6-5-13-3-1-2-4-18(13)24-19(14)9-20(17)25-21/h1-4,7,9-12,16,24H,5-6,8H2,(H,25,26)
• InChIKey: JQIXVKUMQZFJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(pyrimidin-5-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3(8),4,6,11,13(18)-hexaen-16-one
• IUPAC传统名: 14-(pyrimidin-5-yl)-2,17-diazatetracyclo[9.8.0.0^3,^8.0^1^3,^1^8]nonadeca-1(19),3(8),4,6,11,13(18)-hexaen-16-one
• 别名: 4-pyrimidin-5-yl-1,3,4,6,7,12-hexahydro-2H-quino[7,6-b][1]benzazepin-2-one

理论计算性质

JChem

• Acid pKa: 13.939724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0169444
• LogD (pH = 7.4): 3.0169737
• Log P: 3.0169742
• 摩尔折射率: 102.2602 cm^3
• 极化性: 37.64903 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -4.9
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 1