7,7-dimethyl-2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 697250
• 分子式: C16H16N6OS
• 平均质量: 340.40284
• 单一同位素质量: 340.11063016
• SMILES: c12nc(c3nc(sc3)c3ncccn3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1csc(n1)c1ncccn1)(C)C
• InChI: InChI=1S/C16H16N6OS/c1-16(2)6-9-11(14(23)19-8-16)22-12(20-9)10-7-24-15(21-10)13-17-4-3-5-18-13/h3-5,7H,6,8H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: HXJXWNKFAUSSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7,7-dimethyl-2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 7,7-dimethyl-2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 7,7-dimethyl-2-(2-pyrimidin-2-yl-1,3-thiazol-4-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.5767717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.053204
• LogD (pH = 7.4): 1.8737607
• Log P: 2.0563967
• 摩尔折射率: 121.4065 cm^3
• 极化性: 34.399555 Å^3
• 极化表面积: 96.45 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: 5
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.15
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 2