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

• ChemBase编号: 838855
• 分子式: C16H13Cl2N3OS
• 平均质量: 366.26492
• 单一同位素质量: 365.01563841
• SMILES: c12c(ncn(c1=O)Cc1c(ccc(c1)Cl)Cl)sc1c2CCNC1
• Canonical SMILES: Clc1ccc(c(c1)Cn1cnc2c(c1=O)c1CCNCc1s2)Cl
• InChI: InChI=1S/C16H13Cl2N3OS/c17-10-1-2-12(18)9(5-10)7-21-8-20-15-14(16(21)22)11-3-4-19-6-13(11)23-15/h1-2,5,8,19H,3-4,6-7H2
• InChIKey: UDAVCSOLYRPZTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,5-dichlorophenyl)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-[(2,5-dichlorophenyl)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-(2,5-dichlorobenzyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9462882
• LogD (pH = 7.4): 2.6727877
• Log P: 3.558095
• 摩尔折射率: 94.6257 cm^3
• 极化性: 35.145985 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.4
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 2