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

• ChemBase编号: 435587
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c12c([nH]c(n1)Cc1c(ncs1)C)CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)Cc1scnc1C)(C)C
• InChI: InChI=1S/C14H18N4OS/c1-8-10(20-7-16-8)4-11-17-9-5-14(2,3)6-15-13(19)12(9)18-11/h7H,4-6H2,1-3H3,(H,15,19)(H,17,18)
• InChIKey: YOZKQLOCBPQIDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3845625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1817205
• LogD (pH = 7.4): 1.182489
• Log P: 1.186474
• 摩尔折射率: 78.1743 cm^3
• 极化性: 29.393967 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.9
• LOG S: -2.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2