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

• ChemBase编号: 824280
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c12c(nc(s1)N)CNC(=O)CC2c1cnc(nc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)C1CC(=O)NCc2c1sc(n2)N
• InChI: InChI=1S/C18H17N5O2S/c1-25-12-4-2-10(3-5-12)17-21-7-11(8-22-17)13-6-15(24)20-9-14-16(13)26-18(19)23-14/h2-5,7-8,13H,6,9H2,1H3,(H2,19,23)(H,20,24)
• InChIKey: PZNRYKJQEHKLTK-UHFFFAOYSA-N

名称和登记号

名称

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

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7426751
• LogD (pH = 7.4): 1.7584136
• Log P: 1.7586186
• 摩尔折射率: 109.1433 cm^3
• 极化性: 37.69271 Å^3
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 13.397143

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.31
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 3