11-{[(3,5-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: 753298
• 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)NCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CNC2CCc3c(C2)sc2c3c(=O)n(cn2)CCc2ccccn2)cc(c1)F
• InChI: InChI=1S/C24H22F2N4OS/c25-16-9-15(10-17(26)11-16)13-28-19-4-5-20-21(12-19)32-23-22(20)24(31)30(14-29-23)8-6-18-3-1-2-7-27-18/h1-3,7,9-11,14,19,28H,4-6,8,12-13H2
• InChIKey: BMKQJOGQFWTFRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(3,5-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-{[(3,5-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-[(3,5-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): 1.1010606
• LogD (pH = 7.4): 2.475461
• Log P: 4.2536917
• 摩尔折射率: 121.2184 cm^3
• 极化性: 44.84773 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: 3.1
• LOG S: -6.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6