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

• ChemBase编号: 669604
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c12c(ncn(c1=O)Cc1ccc(c3nc(on3)C)cc1)sc1c2CCNC1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)Cn1cnc2c(c1=O)c1CCNCc1s2
• InChI: InChI=1S/C19H17N5O2S/c1-11-22-17(23-26-11)13-4-2-12(3-5-13)9-24-10-21-18-16(19(24)25)14-6-7-20-8-15(14)27-18/h2-5,10,20H,6-9H2,1H3
• InChIKey: VITIWJZUATWLKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]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-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25810185
• LogD (pH = 7.4): 1.4945465
• Log P: 2.3802853
• 摩尔折射率: 115.484 cm^3
• 极化性: 38.509922 Å^3
• 极化表面积: 83.62 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: 6
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.23
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3