6-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 604679
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H19N5O2/c1-2-23-11-19-8-13(23)9-20-18-21-15-10-25-16-6-4-3-5-12(16)7-14(15)17(24)22-18/h3-6,8,11H,2,7,9-10H2,1H3,(H2,20,21,22,24)
• InChIKey: XRKLWLCRNOOGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[(3-ethylimidazol-4-yl)methyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[(1-ethyl-1H-imidazol-5-yl)methyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.011187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.59766585
• LogD (pH = 7.4): 1.0462632
• Log P: 1.0886265
• 摩尔折射率: 94.6311 cm^3
• 极化性: 35.288326 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.74
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4