4-benzyl-11-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 391194
• 分子式: C25H29N3OS
• 平均质量: 419.58226
• 单一同位素质量: 419.20313356
• SMILES: c12c(ncn(c1=O)Cc1ccccc1)sc1c2CCC(C1)NCCC1=CCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCCC1=CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C25H29N3OS/c29-25-23-21-12-11-20(26-14-13-18-7-3-1-4-8-18)15-22(21)30-24(23)27-17-28(25)16-19-9-5-2-6-10-19/h2,5-7,9-10,17,20,26H,1,3-4,8,11-16H2
• InChIKey: KCFHQDHXZBEEPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-11-{[2-(cyclohex-1-en-1-yl)ethyl]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-benzyl-11-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-benzyl-7-{[2-(1-cyclohexen-1-yl)ethyl]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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9971539
• LogD (pH = 7.4): 2.6688902
• Log P: 5.2183213
• 摩尔折射率: 125.4257 cm^3
• 极化性: 46.853912 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.09
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6