2-amino-8-[2-(4-chlorophenyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase编号: 743664
• 分子式: C17H14ClN5OS
• 平均质量: 371.84396
• 单一同位素质量: 371.06075877
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1NCc2c(C(C1)c1cnc(nc1)c1ccc(cc1)Cl)sc(n2)N
• InChI: InChI=1S/C17H14ClN5OS/c18-11-3-1-9(2-4-11)16-21-6-10(7-22-16)12-5-14(24)20-8-13-15(12)25-17(19)23-13/h1-4,6-7,12H,5,8H2,(H2,19,23)(H,20,24)
• InChIKey: LKVCPLMDCPIFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-8-[2-(4-chlorophenyl)pyrimidin-5-yl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC传统名: 2-amino-8-[2-(4-chlorophenyl)pyrimidin-5-yl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• 别名: 2-amino-8-[2-(4-chlorophenyl)pyrimidin-5-yl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

理论计算性质

JChem

• Acid pKa: 13.390672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5029597
• LogD (pH = 7.4): 2.5186858
• Log P: 2.5188909
• 摩尔折射率: 107.4849 cm^3
• 极化性: 37.062077 Å^3
• 极化表面积: 93.79 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: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.61
• 极化表面积: 93.79 Å^2
• 可自由旋转的化学键: 2