N-{[1-(2-methoxyethyl)-1H-imidazol-5-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: 523920
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c12c(ncnc2COc2c(C1)cccc2)NCc1n(cnc1)CCOC
• Canonical SMILES: COCCn1cncc1CNc1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C19H21N5O2/c1-25-7-6-24-13-20-9-15(24)10-21-19-16-8-14-4-2-3-5-18(14)26-11-17(16)22-12-23-19/h2-5,9,12-13H,6-8,10-11H2,1H3,(H,21,22,23)
• InChIKey: QHGKMFKKIZBAGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)-1H-imidazol-5-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-{[3-(2-methoxyethyl)imidazol-4-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-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.706148
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1069776
• LogD (pH = 7.4): 1.554919
• Log P: 1.5864978
• 摩尔折射率: 100.8475 cm^3
• 极化性: 37.20828 Å^3
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -3.83
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6