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

• ChemBase编号: 652337
• 分子式: C27H29N3O2S
• 平均质量: 459.60306
• 单一同位素质量: 459.19804818
• SMILES: c12c(ncn(c2=O)CCc2cc(OC)ccc2)sc2c1CCC(C2)N(Cc1ccccc1)C
• Canonical SMILES: COc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)N(Cc1ccccc1)C
• InChI: InChI=1S/C27H29N3O2S/c1-29(17-20-7-4-3-5-8-20)21-11-12-23-24(16-21)33-26-25(23)27(31)30(18-28-26)14-13-19-9-6-10-22(15-19)32-2/h3-10,15,18,21H,11-14,16-17H2,1-2H3
• InChIKey: MQGMEZUMQICJGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[benzyl(methyl)amino]-4-[2-(3-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-[benzyl(methyl)amino]-4-[2-(3-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[benzyl(methyl)amino]-3-[2-(3-methoxyphenyl)ethyl]-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: 0
• LogD (pH = 5.5): 2.0069618
• LogD (pH = 7.4): 3.3234031
• Log P: 5.3815136
• 摩尔折射率: 135.2782 cm^3
• 极化性: 50.72602 Å^3
• 极化表面积: 45.14 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: 0
• Log P: 4.69
• LOG S: -5.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6