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

• ChemBase编号: 668166
• 分子式: C27H25N3O2S2
• 平均质量: 487.6363
• 单一同位素质量: 487.13881906
• SMILES: c12c(ncn(c1=O)Cc1sc3c(c1)cccc3)sc1c2CCC(C1)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cc2c(s1)cccc2
• InChI: InChI=1S/C27H25N3O2S2/c1-32-20-7-4-5-17(11-20)14-28-19-9-10-22-24(13-19)34-26-25(22)27(31)30(16-29-26)15-21-12-18-6-2-3-8-23(18)33-21/h2-8,11-12,16,19,28H,9-10,13-15H2,1H3
• InChIKey: WFBBBABATRCDQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzothiophen-2-ylmethyl)-11-{[(3-methoxyphenyl)methyl]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-methoxyphenyl)methyl]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-methoxybenzyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5427413
• LogD (pH = 7.4): 3.624466
• Log P: 5.718269
• 摩尔折射率: 138.3527 cm^3
• 极化性: 53.204876 Å^3
• 极化表面积: 53.93 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.55
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5