6-{[(4,6-dimethylpyridin-3-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: 698993
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCc1c(cc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(c1)C)CNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C20H20N4O2/c1-12-7-13(2)21-9-15(12)10-22-20-23-17-11-26-18-6-4-3-5-14(18)8-16(17)19(25)24-20/h3-7,9H,8,10-11H2,1-2H3,(H2,22,23,24,25)
• InChIKey: PJKYGXRLRGUQGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.012369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9006734
• LogD (pH = 7.4): 2.12063
• Log P: 2.1337304
• 摩尔折射率: 99.6293 cm^3
• 极化性: 37.48731 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.64
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 3