4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 637118
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c12c(N3CCN(c4cc(ncn4)CC)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C22H24N6O/c1-2-17-12-21(25-14-23-17)27-7-9-28(10-8-27)22-18-11-16-5-3-4-6-20(16)29-13-19(18)24-15-26-22/h3-6,12,14-15H,2,7-11,13H2,1H3
• InChIKey: LCPKEAMSWGCILM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.303162
• LogD (pH = 7.4): 3.7500067
• Log P: 3.7601519
• 摩尔折射率: 114.442 cm^3
• 极化性: 41.999504 Å^3
• 极化表面积: 67.27 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: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -5.28
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 3