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

• ChemBase编号: 589580
• 分子式: C28H29N3O2S
• 平均质量: 471.61376
• 单一同位素质量: 471.19804818
• SMILES: c12c(ncn(c1=O)CCc1ccc(cc1)OC)sc1c2CCC(C1)NC1Cc2c(C1)cccc2
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C28H29N3O2S/c1-33-23-9-6-18(7-10-23)12-13-31-17-29-27-26(28(31)32)24-11-8-21(16-25(24)34-27)30-22-14-19-4-2-3-5-20(19)15-22/h2-7,9-10,17,21-22,30H,8,11-16H2,1H3
• InChIKey: IHPPUVCDDLZYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(2,3-dihydro-1H-inden-2-yl)amino]-4-[2-(4-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-(2,3-dihydro-1H-inden-2-ylamino)-4-[2-(4-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-(2,3-dihydro-1H-inden-2-ylamino)-3-[2-(4-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: 1
• LogD (pH = 5.5): 2.165815
• LogD (pH = 7.4): 2.8410633
• Log P: 5.3867826
• 摩尔折射率: 137.7183 cm^3
• 极化性: 51.684624 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.03
• LOG S: -6.46
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5