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

• ChemBase编号: 410690
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c12c(ncnc2COc2c(C1)cccc2)N(CCCc1n(ccn1)C)C
• Canonical SMILES: CN(c1ncnc2c1Cc1ccccc1OC2)CCCc1nccn1C
• InChI: InChI=1S/C20H23N5O/c1-24-11-9-21-19(24)8-5-10-25(2)20-16-12-15-6-3-4-7-18(15)26-13-17(16)22-14-23-20/h3-4,6-7,9,11,14H,5,8,10,12-13H2,1-2H3
• InChIKey: DRYAMCGUOPGPLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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-[3-(1-methylimidazol-2-yl)propyl]-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-[3-(1-methyl-1H-imidazol-2-yl)propyl]-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): 1.9480093
• LogD (pH = 7.4): 2.7530093
• Log P: 2.9475784
• 摩尔折射率: 102.9427 cm^3
• 极化性: 38.27308 Å^3
• 极化表面积: 56.07 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: 0
• Log P: 2.23
• LOG S: -4.76
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5