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

• ChemBase编号: 467009
• 分子式: C23H29N3O2S
• 平均质量: 411.56026
• 单一同位素质量: 411.19804818
• SMILES: c12c(ncn(c1=O)Cc1cc(OC)ccc1)sc1c2CCC(C1)N(CC(C)C)C
• Canonical SMILES: COc1cccc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)N(CC(C)C)C
• InChI: InChI=1S/C23H29N3O2S/c1-15(2)12-25(3)17-8-9-19-20(11-17)29-22-21(19)23(27)26(14-24-22)13-16-6-5-7-18(10-16)28-4/h5-7,10,14-15,17H,8-9,11-13H2,1-4H3
• InChIKey: BPGOJUNFWXJYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxyphenyl)methyl]-11-[methyl(2-methylpropyl)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-[(3-methoxyphenyl)methyl]-11-[methyl(2-methylpropyl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[isobutyl(methyl)amino]-3-(3-methoxybenzyl)-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: 0
• LogD (pH = 5.5): 1.1609542
• LogD (pH = 7.4): 2.1370475
• Log P: 4.6126823
• 摩尔折射率: 119.6548 cm^3
• 极化性: 44.816574 Å^3
• 极化表面积: 45.14 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: 0
• Log P: 3.66
• LOG S: -3.99
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4