11-[(3-hydroxy-2,2-dimethylpropyl)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: 726062
• 分子式: C24H31N3O2S
• 平均质量: 425.58684
• 单一同位素质量: 425.21369825
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(C2)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1)(C)C
• InChI: InChI=1S/C24H31N3O2S/c1-24(2,15-28)14-25-18-10-11-19-20(13-18)30-22-21(19)23(29)27(16-26-22)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,16,18,25,28H,6,9-15H2,1-2H3
• InChIKey: BYBYZVAVVMFZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(3-hydroxy-2,2-dimethylpropyl)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-[(3-hydroxy-2,2-dimethylpropyl)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-[(3-hydroxy-2,2-dimethylpropyl)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

• Acid pKa: 15.088728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0190358
• LogD (pH = 7.4): 1.9455881
• Log P: 4.2177653
• 摩尔折射率: 123.4257 cm^3
• 极化性: 46.603886 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -5.13
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8