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

• ChemBase编号: 791293
• 分子式: C23H21FN4OS
• 平均质量: 420.5024432
• 单一同位素质量: 420.14201053
• SMILES: c12c(ncn(c1=O)Cc1ccc(F)cc1)sc1c2CCC(C1)NCc1cnccc1
• Canonical SMILES: Fc1ccc(cc1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cccnc1
• InChI: InChI=1S/C23H21FN4OS/c24-17-5-3-15(4-6-17)13-28-14-27-22-21(23(28)29)19-8-7-18(10-20(19)30-22)26-12-16-2-1-9-25-11-16/h1-6,9,11,14,18,26H,7-8,10,12-13H2
• InChIKey: DKROEBIGFLEIDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-11-[(pyridin-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-11-[(pyridin-3-ylmethyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(4-fluorobenzyl)-7-[(3-pyridinylmethyl)amino]-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): 0.66128844
• LogD (pH = 7.4): 1.9351287
• Log P: 3.7925053
• 摩尔折射率: 116.8248 cm^3
• 极化性: 43.29903 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: 2.42
• LOG S: -5.05
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5