4-[2-(2-methyl-1H-indol-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 356707
• 分子式: C20H20N4OS
• 平均质量: 364.464
• 单一同位素质量: 364.13578228
• SMILES: c12c(ncn(c1=O)CCn1c(cc3c1cccc3)C)sc1c2CCNC1
• Canonical SMILES: O=c1n(cnc2c1c1CCNCc1s2)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H20N4OS/c1-13-10-14-4-2-3-5-16(14)24(13)9-8-23-12-22-19-18(20(23)25)15-6-7-21-11-17(15)26-19/h2-5,10,12,21H,6-9,11H2,1H3
• InChIKey: GHVVUHQKBNHSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-methyl-1H-indol-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(2-methylindol-1-yl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(2-methyl-1H-indol-1-yl)ethyl]-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33672175
• LogD (pH = 7.4): 2.0632226
• Log P: 2.9492528
• 摩尔折射率: 105.6254 cm^3
• 极化性: 40.134186 Å^3
• 极化表面积: 49.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.15
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 3