11-{[3-(1H-imidazol-1-yl)propyl]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: 660865
• 分子式: C24H27N5OS
• 平均质量: 433.56908
• 单一同位素质量: 433.19363151
• SMILES: c12c(ncn(c1=O)Cc1ccc(cc1)C)sc1c2CCC(C1)NCCCn1cncc1
• Canonical SMILES: Cc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCCCn1cncc1
• InChI: InChI=1S/C24H27N5OS/c1-17-3-5-18(6-4-17)14-29-16-27-23-22(24(29)30)20-8-7-19(13-21(20)31-23)26-9-2-11-28-12-10-25-15-28/h3-6,10,12,15-16,19,26H,2,7-9,11,13-14H2,1H3
• InChIKey: SBRKZXXZWDHGFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[3-(1H-imidazol-1-yl)propyl]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-(imidazol-1-yl)propyl]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-(1H-imidazol-1-yl)propyl]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): -0.12716441
• LogD (pH = 7.4): 1.060854
• Log P: 3.6233106
• 摩尔折射率: 125.9998 cm^3
• 极化性: 46.710762 Å^3
• 极化表面积: 62.52 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: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.51
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7