11-[(9H-fluoren-9-yl)amino]-4-(pyridin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 612975
• 分子式: C29H24N4OS
• 平均质量: 476.59206
• 单一同位素质量: 476.16708241
• SMILES: c12c(ncn(c1=O)Cc1ccncc1)sc1c2CCC(NC2c3c(c4c2cccc4)cccc3)C1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NC1c2ccccc2c2c1cccc2)Cc1ccncc1
• InChI: InChI=1S/C29H24N4OS/c34-29-26-24-10-9-19(32-27-22-7-3-1-5-20(22)21-6-2-4-8-23(21)27)15-25(24)35-28(26)31-17-33(29)16-18-11-13-30-14-12-18/h1-8,11-14,17,19,27,32H,9-10,15-16H2
• InChIKey: UHMZBAYSMALHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(9H-fluoren-9-yl)amino]-4-(pyridin-4-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-(9H-fluoren-9-ylamino)-4-(pyridin-4-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(9H-fluoren-9-ylamino)-3-(4-pyridinylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 18.73488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.886332
• LogD (pH = 7.4): 3.315609
• Log P: 5.108023
• 摩尔折射率: 139.9694 cm^3
• 极化性: 53.853107 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4