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

• ChemBase编号: 586428
• 分子式: C25H27N5OS
• 平均质量: 445.57978
• 单一同位素质量: 445.19363151
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C25H27N5OS/c1-17-13-27-20(14-26-17)15-28-19-9-10-21-22(12-19)32-24-23(21)25(31)30(16-29-24)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,13-14,16,19,28H,5,8-12,15H2,1H3
• InChIKey: BWCKNVZMBQVXLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(5-methylpyrazin-2-yl)methyl]amino}-4-(3-phenylpropyl)-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-{[(5-methylpyrazin-2-yl)methyl]amino}-4-(3-phenylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[(5-methyl-2-pyrazinyl)methyl]amino}-3-(3-phenylpropyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7720164
• LogD (pH = 7.4): 2.4994414
• Log P: 3.3782027
• 摩尔折射率: 127.8768 cm^3
• 极化性: 48.183 Å^3
• 极化表面积: 70.48 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: 2.73
• LOG S: -6.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7