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

• ChemBase编号: 563324
• 分子式: C25H27N3OS
• 平均质量: 417.56638
• 单一同位素质量: 417.1874835
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2)CC=C
• InChI: InChI=1S/C25H27N3OS/c1-3-11-27(12-4-2)19-9-10-21-22(15-19)30-24-23(21)25(29)28(16-26-24)20-13-17-7-5-6-8-18(17)14-20/h3-8,16,19-20H,1-2,9-15H2
• InChIKey: XGXYTOHDLVHNDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[bis(prop-2-en-1-yl)amino]-4-(2,3-dihydro-1H-inden-2-yl)-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-(2,3-dihydro-1H-inden-2-yl)-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-(2,3-dihydro-1H-inden-2-yl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.581722
• LogD (pH = 7.4): 4.3464475
• Log P: 5.376867
• 摩尔折射率: 125.5076 cm^3
• 极化性: 46.61293 Å^3
• 极化表面积: 35.91 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: 3
• 质子供体: 0
• Log P: 4.25
• LOG S: -5.13
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6