6-{[3-(dimethylamino)-2,2-dimethylpropyl]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: 737335
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3)(C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2,12-23(3)4)11-20-18-21-15-10-25-16-8-6-5-7-13(16)9-14(15)17(24)22-18/h5-8H,9-12H2,1-4H3,(H2,20,21,22,24)
• InChIKey: ICJMTEKAOGJQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(dimethylamino)-2,2-dimethylpropyl]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-(dimethylamino)-2,2-dimethylpropyl]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-(dimethylamino)-2,2-dimethylpropyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.755418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2653109
• LogD (pH = 7.4): 0.326083
• Log P: 1.438819
• 摩尔折射率: 99.1847 cm^3
• 极化性: 37.84106 Å^3
• 极化表面积: 65.96 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: 2.45
• LOG S: -3.79
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5