4-[2-(4-methyl-1,3-thiazol-5-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: 363811
• 分子式: C15H16N4OS2
• 平均质量: 332.44374
• 单一同位素质量: 332.07655315
• SMILES: c12c(ncn(c1=O)CCc1c(ncs1)C)sc1c2CCNC1
• Canonical SMILES: Cc1ncsc1CCn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C15H16N4OS2/c1-9-11(21-8-18-9)3-5-19-7-17-14-13(15(19)20)10-2-4-16-6-12(10)22-14/h7-8,16H,2-6H2,1H3
• InChIKey: WWQFYLGEXUPRES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-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-(4-methyl-1,3-thiazol-5-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): -1.0517819
• LogD (pH = 7.4): 0.6750058
• Log P: 1.5612693
• 摩尔折射率: 89.4655 cm^3
• 极化性: 32.77488 Å^3
• 极化表面积: 57.59 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: 0.43
• LOG S: -1.99
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3