4-[2-(pyrrolidin-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: 497986
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c12c(ncn(c1=O)CCN1CCCC1)sc1c2CCNC1
• Canonical SMILES: O=c1n(CCN2CCCC2)cnc2c1c1CCNCc1s2
• InChI: InChI=1S/C15H20N4OS/c20-15-13-11-3-4-16-9-12(11)21-14(13)17-10-19(15)8-7-18-5-1-2-6-18/h10,16H,1-9H2
• InChIKey: CBABRBSQDKXBQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(pyrrolidin-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-(pyrrolidin-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-pyrrolidin-1-ylethyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9638958
• LogD (pH = 7.4): -0.48631725
• Log P: 1.0499746
• 摩尔折射率: 85.9636 cm^3
• 极化性: 31.763449 Å^3
• 极化表面积: 47.94 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3