4-(1-benzothiophen-2-ylmethyl)-11-[(3-hydroxy-2,2-dimethylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 562239
• 分子式: C24H27N3O2S2
• 平均质量: 453.62008
• 单一同位素质量: 453.15446912
• SMILES: c12c(ncn(c1=O)Cc1sc3c(c1)cccc3)sc1c2CCC(C1)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cc2c(s1)cccc2)(C)C
• InChI: InChI=1S/C24H27N3O2S2/c1-24(2,13-28)12-25-16-7-8-18-20(10-16)31-22-21(18)23(29)27(14-26-22)11-17-9-15-5-3-4-6-19(15)30-17/h3-6,9,14,16,25,28H,7-8,10-13H2,1-2H3
• InChIKey: BSFVITFLJXVTDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-2-ylmethyl)-11-[(3-hydroxy-2,2-dimethylpropyl)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-(1-benzothiophen-2-ylmethyl)-11-[(3-hydroxy-2,2-dimethylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(1-benzothien-2-ylmethyl)-7-[(3-hydroxy-2,2-dimethylpropyl)amino]-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): 1.2944616
• LogD (pH = 7.4): 2.2215688
• Log P: 4.4929996
• 摩尔折射率: 127.1939 cm^3
• 极化性: 49.08248 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6