6-methyl-4-{4-[2-(methylsulfanyl)ethyl]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: 691993
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)c1nc(C)nc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C20H26N4OS/c1-15-21-18-14-25-19-6-4-3-5-16(19)13-17(18)20(22-15)24-9-7-23(8-10-24)11-12-26-2/h3-6H,7-14H2,1-2H3
• InChIKey: DKPOIOYZTDSKEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-4-{4-[2-(methylsulfanyl)ethyl]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: 6-methyl-4-{4-[2-(methylsulfanyl)ethyl]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: 2-methyl-4-{4-[2-(methylthio)ethyl]piperazin-1-yl}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7714128
• LogD (pH = 7.4): 3.4211767
• Log P: 3.7543995
• 摩尔折射率: 109.4976 cm^3
• 极化性: 41.3301 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.45
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4