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

• ChemBase编号: 589104
• 分子式: C24H27N3O2S
• 平均质量: 421.55508
• 单一同位素质量: 421.18239812
• SMILES: c12c(ncn(c1=O)Cc1c(OC)cccc1)sc1c2CCC(C1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1OC)CC=C
• InChI: InChI=1S/C24H27N3O2S/c1-4-12-26(13-5-2)18-10-11-19-21(14-18)30-23-22(19)24(28)27(16-25-23)15-17-8-6-7-9-20(17)29-3/h4-9,16,18H,1-2,10-15H2,3H3
• InChIKey: FBJJHCCSVKAVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[bis(prop-2-en-1-yl)amino]-4-[(2-methoxyphenyl)methyl]-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-[bis(prop-2-en-1-yl)amino]-4-[(2-methoxyphenyl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(diallylamino)-3-(2-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): 2.0359473
• LogD (pH = 7.4): 3.8006263
• Log P: 4.8308787
• 摩尔折射率: 124.236 cm^3
• 极化性: 46.173603 Å^3
• 极化表面积: 45.14 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: 0
• Log P: 3.75
• LOG S: -3.9
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7