4-[2-(3-methylpiperidin-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: 573943
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(ncn(c1=O)CCN1CC(CCC1)C)sc1c2CCNC1
• Canonical SMILES: CC1CCCN(C1)CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C17H24N4OS/c1-12-3-2-6-20(10-12)7-8-21-11-19-16-15(17(21)22)13-4-5-18-9-14(13)23-16/h11-12,18H,2-10H2,1H3
• InChIKey: GMEGITLBFHULAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methylpiperidin-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-(3-methylpiperidin-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-(3-methylpiperidin-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3243923
• LogD (pH = 7.4): 0.16941932
• Log P: 1.859516
• 摩尔折射率: 95.0362 cm^3
• 极化性: 35.436836 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: 1.51
• LOG S: -2.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3