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

• ChemBase编号: 415887
• 分子式: C22H21F2N5OS
• 平均质量: 441.4968464
• 单一同位素质量: 441.14348776
• SMILES: c12c(ncn(c1=O)Cc1cn(nc1)C)sc1c2CCC(C1)NCc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cnn(c1)C)F
• InChI: InChI=1S/C22H21F2N5OS/c1-28-10-13(8-27-28)11-29-12-26-21-20(22(29)30)17-4-3-16(7-19(17)31-21)25-9-14-6-15(23)2-5-18(14)24/h2,5-6,8,10,12,16,25H,3-4,7,9,11H2,1H3
• InChIKey: OHUXHHQVMOYVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(2,5-difluorophenyl)methyl]amino}-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-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-{[(2,5-difluorophenyl)methyl]amino}-4-[(1-methylpyrazol-4-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[(2,5-difluorobenzyl)amino]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 0.6178713
• LogD (pH = 7.4): 2.1831632
• Log P: 3.5807397
• 摩尔折射率: 128.1015 cm^3
• 极化性: 42.528492 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: 2.18
• LOG S: -5.58
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5