11-{[(5-fluoro-2-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: 653565
• 分子式: C24H23FN4OS
• 平均质量: 434.5290232
• 单一同位素质量: 434.1576606
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccn1)C
• InChI: InChI=1S/C24H23FN4OS/c1-15-5-6-17(25)10-16(15)12-27-18-7-8-20-21(11-18)31-23-22(20)24(30)29(14-28-23)13-19-4-2-3-9-26-19/h2-6,9-10,14,18,27H,7-8,11-13H2,1H3
• InChIKey: WFDDGUOALINMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(5-fluoro-2-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-{[(5-fluoro-2-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-[(5-fluoro-2-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): 1.2128332
• LogD (pH = 7.4): 2.3190272
• Log P: 4.3873987
• 摩尔折射率: 121.3438 cm^3
• 极化性: 45.06088 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: 2.87
• LOG S: -5.7
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5