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

• ChemBase编号: 695678
• 分子式: C25H29N3OS
• 平均质量: 419.58226
• 单一同位素质量: 419.20313356
• SMILES: c12c(ncn(c1=O)C1Cc3c(C1)cccc3)sc1c2CCC(C1)N(CC(=C)C)CC
• Canonical SMILES: CCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)C1Cc2c(C1)cccc2)CC(=C)C
• InChI: InChI=1S/C25H29N3OS/c1-4-27(14-16(2)3)19-9-10-21-22(13-19)30-24-23(21)25(29)28(15-26-24)20-11-17-7-5-6-8-18(17)12-20/h5-8,15,19-20H,2,4,9-14H2,1,3H3
• InChIKey: OLUHMPNUGFYUBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-inden-2-yl)-11-[ethyl(2-methylprop-2-en-1-yl)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-(2,3-dihydro-1H-inden-2-yl)-11-[ethyl(2-methylprop-2-en-1-yl)amino]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(2,3-dihydro-1H-inden-2-yl)-7-[ethyl(2-methyl-2-propen-1-yl)amino]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 3.3658993
• Log P: 5.245786
• 摩尔折射率: 125.3755 cm^3
• 极化性: 46.85301 Å^3
• 极化表面积: 35.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9262855

Provided by Chembridge

• Log P: 4.4
• LOG S: -5.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0