6-({[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-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: 676723
• 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)NCc1c(n(nc1C)C(C)C)C
• Canonical SMILES: O=c1[nH]c(NCc2c(C)nn(c2C)C(C)C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C21H25N5O2/c1-12(2)26-14(4)17(13(3)25-26)10-22-21-23-18-11-28-19-8-6-5-7-15(19)9-16(18)20(27)24-21/h5-8,12H,9-11H2,1-4H3,(H2,22,23,24,27)
• InChIKey: ZQCPYRQNSOEJTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.012172
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.218614
• LogD (pH = 7.4): 2.2292135
• Log P: 2.238786
• 摩尔折射率: 119.9655 cm^3
• 极化性: 40.639233 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: 2.9
• LOG S: -4.44
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 4