N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine

• ChemBase编号: 712829
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c12c(N(Cc3n(ccn3)C)C)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)Cc1nccn1C
• InChI: InChI=1S/C18H19N5O/c1-22-8-7-19-17(22)10-23(2)18-14-9-13-5-3-4-6-16(13)24-11-15(14)20-12-21-18/h3-8,12H,9-11H2,1-2H3
• InChIKey: FXKRHDZFNYRAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• IUPAC传统名: N-methyl-N-[(1-methylimidazol-2-yl)methyl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-amine
• 别名: N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8666235
• LogD (pH = 7.4): 2.4041092
• Log P: 2.4219043
• 摩尔折射率: 93.4883 cm^3
• 极化性: 34.666473 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 1.6
• LOG S: -4.02
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3