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

• ChemBase编号: 773352
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c12c(ncn(c1=O)CCc1cc(OC)ccc1)sc1c2CCC(C1)NCc1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(cc1)C
• InChI: InChI=1S/C27H29N3O2S/c1-18-6-8-20(9-7-18)16-28-21-10-11-23-24(15-21)33-26-25(23)27(31)30(17-29-26)13-12-19-4-3-5-22(14-19)32-2/h3-9,14,17,21,28H,10-13,15-16H2,1-2H3
• InChIKey: JZSGZAZNJHSJMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)ethyl]-11-{[(4-methylphenyl)methyl]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-(3-methoxyphenyl)ethyl]-11-{[(4-methylphenyl)methyl]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-(3-methoxyphenyl)ethyl]-7-[(4-methylbenzyl)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): 2.3145254
• LogD (pH = 7.4): 3.2521594
• Log P: 5.511887
• 摩尔折射率: 135.0247 cm^3
• 极化性: 50.648422 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: 4.72
• LOG S: -6.34
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6