3-[3-(2-methoxyphenoxy)azetidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene

• ChemBase编号: 766668
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c12c(sc3c2CCNC3)ncnc1N1CC(C1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OC1CN(C1)c1ncnc2c1c1CCNCc1s2
• InChI: InChI=1S/C19H20N4O2S/c1-24-14-4-2-3-5-15(14)25-12-9-23(10-12)18-17-13-6-7-20-8-16(13)26-19(17)22-11-21-18/h2-5,11-12,20H,6-10H2,1H3
• InChIKey: UBUUVFMUUJSLLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methoxyphenoxy)azetidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• IUPAC传统名: 3-[3-(2-methoxyphenoxy)azetidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraene
• 别名: 4-[3-(2-methoxyphenoxy)azetidin-1-yl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08793445
• LogD (pH = 7.4): 1.5953081
• Log P: 3.1010208
• 摩尔折射率: 101.8154 cm^3
• 极化性: 39.02179 Å^3
• 极化表面积: 59.51 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.11
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 4