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

• ChemBase编号: 781066
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCCCOCC
• Canonical SMILES: CCOCCCNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O2S/c1-3-28-12-4-11-24-18-9-10-19-20(13-18)29-22-21(19)23(27)26(15-25-22)14-17-7-5-16(2)6-8-17/h5-8,15,18,24H,3-4,9-14H2,1-2H3
• InChIKey: OVNFLLHYWBWVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(3-ethoxypropyl)amino]-4-[(4-methylphenyl)methyl]-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-[(3-ethoxypropyl)amino]-4-[(4-methylphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3-ethoxypropyl)amino]-3-(4-methylbenzyl)-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): 0.81169367
• LogD (pH = 7.4): 1.5769866
• Log P: 4.026216
• 摩尔折射率: 119.8514 cm^3
• 极化性: 44.7566 Å^3
• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6