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

• ChemBase编号: 481701
• 分子式: C24H22F2N4OS
• 平均质量: 452.5194864
• 单一同位素质量: 452.14823878
• SMILES: c12c(ncn(c1=O)CCc1ncccc1)sc1c2CCC(C1)NCc1c(c(F)ccc1)F
• Canonical SMILES: Fc1c(cccc1F)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccn1
• InChI: InChI=1S/C24H22F2N4OS/c25-19-6-3-4-15(22(19)26)13-28-17-7-8-18-20(12-17)32-23-21(18)24(31)30(14-29-23)11-9-16-5-1-2-10-27-16/h1-6,10,14,17,28H,7-9,11-13H2
• InChIKey: SMOMIVRJWOIVED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,3-difluorophenyl)methyl]amino}-4-[2-(pyridin-2-yl)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-difluorophenyl)methyl]amino}-4-[2-(pyridin-2-yl)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-difluorobenzyl)amino]-3-[2-(2-pyridinyl)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): 1.2387962
• LogD (pH = 7.4): 2.8392072
• Log P: 4.2536917
• 摩尔折射率: 121.2184 cm^3
• 极化性: 44.845497 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.8
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6