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

• ChemBase编号: 605392
• 分子式: C17H20N4OS2
• 平均质量: 360.4969
• 单一同位素质量: 360.10785328
• SMILES: c12c(ncn(c1=O)Cc1sc(nc1C)CCC)sc1c2CCNC1
• Canonical SMILES: CCCc1nc(c(s1)Cn1cnc2c(c1=O)c1CCNCc1s2)C
• InChI: InChI=1S/C17H20N4OS2/c1-3-4-14-20-10(2)13(23-14)8-21-9-19-16-15(17(21)22)11-5-6-18-7-12(11)24-16/h9,18H,3-8H2,1-2H3
• InChIKey: JRBRJNISYBMWTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-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-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-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): -0.07207997
• LogD (pH = 7.4): 1.6556104
• Log P: 2.5407772
• 摩尔折射率: 98.2687 cm^3
• 极化性: 36.35845 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4