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

• ChemBase编号: 756846
• 分子式: C22H33N3O2S
• 平均质量: 403.58132
• 单一同位素质量: 403.22934831
• SMILES: c12c(ncn(c2=O)CCCOC(C)C)sc2c1CCC(C2)N(CC(=C)C)CC
• Canonical SMILES: CCN(C1CCc2c(C1)sc1c2c(=O)n(cn1)CCCOC(C)C)CC(=C)C
• InChI: InChI=1S/C22H33N3O2S/c1-6-24(13-15(2)3)17-8-9-18-19(12-17)28-21-20(18)22(26)25(14-23-21)10-7-11-27-16(4)5/h14,16-17H,2,6-13H2,1,3-5H3
• InChIKey: AHQSLKZSHLKDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[ethyl(2-methylprop-2-en-1-yl)amino]-4-[3-(propan-2-yloxy)propyl]-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-[ethyl(2-methylprop-2-en-1-yl)amino]-4-(3-isopropoxypropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[ethyl(2-methyl-2-propen-1-yl)amino]-3-(3-isopropoxypropyl)-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): 0.5995303
• LogD (pH = 7.4): 2.0384767
• Log P: 3.9193637
• 摩尔折射率: 118.1044 cm^3
• 极化性: 44.209824 Å^3
• 极化表面积: 45.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.01
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7