6-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]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: 422485
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1c(n(nc1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C21H25N5O2/c1-4-26-14(3)16(13(2)25-26)9-10-22-21-23-18-12-28-19-8-6-5-7-15(19)11-17(18)20(27)24-21/h5-8H,4,9-12H2,1-3H3,(H2,22,23,24,27)
• InChIKey: RBOZWQSMSZYWAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]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-{[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]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-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.020783
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.078711
• LogD (pH = 7.4): 2.1012938
• Log P: 2.110872
• 摩尔折射率: 120.3017 cm^3
• 极化性: 40.565372 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.5
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5