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

• ChemBase编号: 530019
• 分子式: C26H26FN3O2S
• 平均质量: 463.5669432
• 单一同位素质量: 463.17297631
• SMILES: c12c(ncn(c1=O)Cc1cc(F)ccc1)sc1c2CCC(C1)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)F
• InChI: InChI=1S/C26H26FN3O2S/c1-32-22-8-3-2-6-18(22)11-12-28-20-9-10-21-23(14-20)33-25-24(21)26(31)30(16-29-25)15-17-5-4-7-19(27)13-17/h2-8,13,16,20,28H,9-12,14-15H2,1H3
• InChIKey: DBJPECHZLJDJKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-11-{[2-(2-methoxyphenyl)ethyl]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-[(3-fluorophenyl)methyl]-11-{[2-(2-methoxyphenyl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(3-fluorobenzyl)-7-{[2-(2-methoxyphenyl)ethyl]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): 1.9261541
• LogD (pH = 7.4): 2.6846693
• Log P: 5.1411676
• 摩尔折射率: 130.1999 cm^3
• 极化性: 48.47675 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.18
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6