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

• ChemBase编号: 396795
• 分子式: C25H28FN5OS
• 平均质量: 465.5861232
• 单一同位素质量: 465.19985976
• SMILES: c12c(ncn(c2=O)CCCn2nc(cc2C)C)sc2c1CCC(C2)NCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCn1nc(cc1C)C
• InChI: InChI=1S/C25H28FN5OS/c1-16-11-17(2)31(29-16)10-4-9-30-15-28-24-23(25(30)32)21-8-7-20(13-22(21)33-24)27-14-18-5-3-6-19(26)12-18/h3,5-6,11-12,15,20,27H,4,7-10,13-14H2,1-2H3
• InChIKey: KQCRALGMUDWOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-11-{[(3-fluorophenyl)methyl]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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-11-{[(3-fluorophenyl)methyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-[(3-fluorobenzyl)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): 0.7433201
• LogD (pH = 7.4): 1.9057451
• Log P: 3.9061768
• 摩尔折射率: 141.9681 cm^3
• 极化性: 48.22465 Å^3
• 极化表面积: 62.52 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -6.93
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7