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

• ChemBase编号: 787764
• 分子式: C25H24F2N4OS
• 平均质量: 466.5460664
• 单一同位素质量: 466.16388885
• SMILES: c12c(ncn(c2=O)CCCc2ccncc2)sc2c1CCC(C2)NCc1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccncc1)F
• InChI: InChI=1S/C25H24F2N4OS/c26-20-4-1-5-21(27)19(20)14-29-17-6-7-18-22(13-17)33-24-23(18)25(32)31(15-30-24)12-2-3-16-8-10-28-11-9-16/h1,4-5,8-11,15,17,29H,2-3,6-7,12-14H2
• InChIKey: ZKJVZNFITWPKQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,6-difluorophenyl)methyl]amino}-4-[3-(pyridin-4-yl)propyl]-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-{[(2,6-difluorophenyl)methyl]amino}-4-[3-(pyridin-4-yl)propyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,6-difluorobenzyl)amino]-3-[3-(4-pyridinyl)propyl]-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): 1.7907674
• LogD (pH = 7.4): 3.5969193
• Log P: 4.668437
• 摩尔折射率: 126.3972 cm^3
• 极化性: 46.67867 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.12
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7