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

• ChemBase编号: 537310
• 分子式: C24H24N4OS
• 平均质量: 416.53856
• 单一同位素质量: 416.16708241
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccn1
• InChI: InChI=1S/C24H24N4OS/c1-16-5-4-6-17(11-16)13-26-18-8-9-20-21(12-18)30-23-22(20)24(29)28(15-27-23)14-19-7-2-3-10-25-19/h2-7,10-11,15,18,26H,8-9,12-14H2,1H3
• InChIKey: OBRHWHZYTQMBCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3-methylphenyl)methyl]amino}-4-(pyridin-2-ylmethyl)-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-methylphenyl)methyl]amino}-4-(pyridin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(3-methylbenzyl)amino]-3-(2-pyridinylmethyl)-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): 1.0456371
• LogD (pH = 7.4): 1.9964129
• Log P: 4.2446966
• 摩尔折射率: 121.1274 cm^3
• 极化性: 45.388763 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -5.65
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5