11-(cyclohexylamino)-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: 324960
• 分子式: C25H31N3OS
• 平均质量: 421.59814
• 单一同位素质量: 421.21878363
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NC1CCCCC1
• Canonical SMILES: O=c1n(CCCc2ccccc2)cnc2c1c1CCC(Cc1s2)NC1CCCCC1
• InChI: InChI=1S/C25H31N3OS/c29-25-23-21-14-13-20(27-19-11-5-2-6-12-19)16-22(21)30-24(23)26-17-28(25)15-7-10-18-8-3-1-4-9-18/h1,3-4,8-9,17,19-20,27H,2,5-7,10-16H2
• InChIKey: ALIFYYVQWHZZMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4451053
• LogD (pH = 7.4): 2.9372993
• Log P: 5.675503
• 摩尔折射率: 124.5229 cm^3
• 极化性: 47.09662 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: 4.69
• LOG S: -6.27
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6