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

• ChemBase编号: 665765
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCC(C1)NCCc1ccccc1
• Canonical SMILES: COc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCc1ccccc1
• InChI: InChI=1S/C26H27N3O2S/c1-31-22-10-6-5-9-19(22)16-29-17-28-25-24(26(29)30)21-12-11-20(15-23(21)32-25)27-14-13-18-7-3-2-4-8-18/h2-10,17,20,27H,11-16H2,1H3
• InChIKey: LPWFGZIHUQZZAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyphenyl)methyl]-11-[(2-phenylethyl)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-[(2-phenylethyl)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-[(2-phenylethyl)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): 1.7763795
• LogD (pH = 7.4): 2.4329257
• Log P: 4.9984655
• 摩尔折射率: 129.9835 cm^3
• 极化性: 48.807682 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.62
• LOG S: -5.72
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6