6-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](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: 780191
• 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)N(CCCn1nc(cc1C)C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCCN(c1nc2COc3c(Cc2c(=O)[nH]1)cccc3)C
• InChI: InChI=1S/C21H25N5O2/c1-14-11-15(2)26(24-14)10-6-9-25(3)21-22-18-13-28-19-8-5-4-7-16(19)12-17(18)20(27)23-21/h4-5,7-8,11H,6,9-10,12-13H2,1-3H3,(H,22,23,27)
• InChIKey: CVKSQRWHJRDZDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.984106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8238441
• LogD (pH = 7.4): 1.8540754
• Log P: 1.8645865
• 摩尔折射率: 120.4346 cm^3
• 极化性: 40.64332 Å^3
• 极化表面积: 71.75 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: 1
• Log P: 3.01
• LOG S: -4.54
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 5