6-{[(1-propyl-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: 704254
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C19H21N5O2/c1-2-7-24-11-13(10-21-24)9-20-19-22-16-12-26-17-6-4-3-5-14(17)8-15(16)18(25)23-19/h3-6,10-11H,2,7-9,12H2,1H3,(H2,20,22,23,25)
• InChIKey: MZMFSWRGLJNWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1-propyl-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-propylpyrazol-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-propyl-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: 9.012181
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9991524
• LogD (pH = 7.4): 2.0043104
• Log P: 2.0138018
• 摩尔折射率: 110.3295 cm^3
• 极化性: 37.11929 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: 2.17
• LOG S: -3.62
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5