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

• ChemBase编号: 539563
• 分子式: C23H31N5OS
• 平均质量: 425.59014
• 单一同位素质量: 425.22493164
• SMILES: c12c(ncn(c1=O)CC1CCCCC1)sc1c2CCC(C1)NCc1c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CC1CCCCC1
• InChI: InChI=1S/C23H31N5OS/c1-15-17(12-26-27(15)2)11-24-18-8-9-19-20(10-18)30-22-21(19)23(29)28(14-25-22)13-16-6-4-3-5-7-16/h12,14,16,18,24H,3-11,13H2,1-2H3
• InChIKey: WSYKDKUPBFVMDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-11-{[(1,5-dimethyl-1H-pyrazol-4-yl)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-(cyclohexylmethyl)-11-{[(1,5-dimethylpyrazol-4-yl)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-(cyclohexylmethyl)-7-{[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]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): 0.76923335
• LogD (pH = 7.4): 2.0828164
• Log P: 3.8847072
• 摩尔折射率: 133.9508 cm^3
• 极化性: 45.59564 Å^3
• 极化表面积: 62.52 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: 5
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.72
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5