ethyl 2-[(5-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}pyrimidin-2-yl)(methyl)amino]acetate

• ChemBase编号: 419138
• 分子式: C16H20N6O3S
• 平均质量: 376.4334
• 单一同位素质量: 376.13175953
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(nc1)N(CC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CN(c1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N)C
• InChI: InChI=1S/C16H20N6O3S/c1-3-25-13(24)8-22(2)16-19-5-9(6-20-16)10-4-12(23)18-7-11-14(10)26-15(17)21-11/h5-6,10H,3-4,7-8H2,1-2H3,(H2,17,21)(H,18,23)
• InChIKey: IRCGIHUVLFFWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[(5-{2-amino-6-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}pyrimidin-2-yl)(methyl)amino]acetate
• IUPAC传统名: ethyl 2-[(5-{2-amino-6-oxo-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-8-yl}pyrimidin-2-yl)(methyl)amino]acetate
• 别名: ethyl [[5-(2-amino-6-oxo-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-c]azepin-8-yl)pyrimidin-2-yl](methyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 13.295154
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.20063058
• LogD (pH = 7.4): 0.21617678
• Log P: 0.21637957
• 摩尔折射率: 97.2459 cm^3
• 极化性: 36.131287 Å^3
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.79
• LOG S: -2.58
• 极化表面积: 123.33 Å^2
• 可自由旋转的化学键: 6