4-[(2-methoxyphenyl)methyl]-11-{[3-(methylsulfanyl)propyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 376356
• 分子式: C22H27N3O2S2
• 平均质量: 429.59868
• 单一同位素质量: 429.15446912
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCC(C1)NCCCSC
• Canonical SMILES: CSCCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1OC
• InChI: InChI=1S/C22H27N3O2S2/c1-27-18-7-4-3-6-15(18)13-25-14-24-21-20(22(25)26)17-9-8-16(12-19(17)29-21)23-10-5-11-28-2/h3-4,6-7,14,16,23H,5,8-13H2,1-2H3
• InChIKey: FXXZVHMADDGSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-11-{[3-(methylsulfanyl)propyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(2-methoxyphenyl)methyl]-11-{[3-(methylsulfanyl)propyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2-methoxybenzyl)-7-{[3-(methylthio)propyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77719563
• LogD (pH = 7.4): 1.5183147
• Log P: 3.9935677
• 摩尔折射率: 122.4532 cm^3
• 极化性: 46.03961 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -5.08
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6