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

• ChemBase编号: 351690
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: c12c([nH]c(n1)Cc1nc(sc1)c1nccnc1)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1csc(n1)c1cnccn1)(C)C
• InChI: InChI=1S/C17H18N6OS/c1-17(2)6-11-14(15(24)20-9-17)23-13(22-11)5-10-8-25-16(21-10)12-7-18-3-4-19-12/h3-4,7-8H,5-6,9H2,1-2H3,(H,20,24)(H,22,23)
• InChIKey: AZEMXKNLINLQJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.287002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2802808
• LogD (pH = 7.4): 1.2788397
• Log P: 1.2837903
• 摩尔折射率: 103.8425 cm^3
• 极化性: 36.12811 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.96
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3