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

• ChemBase编号: 667028
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c1(c2c(nc(s2)CCC)C)nc2c([nH]1)CCCNC2=O
• Canonical SMILES: CCCc1nc(c(s1)c1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C14H18N4OS/c1-3-5-10-16-8(2)12(20-10)13-17-9-6-4-7-15-14(19)11(9)18-13/h3-7H2,1-2H3,(H,15,19)(H,17,18)
• InChIKey: JGBAYHWZBXFEQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.931277
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.641414
• LogD (pH = 7.4): 1.5466605
• Log P: 1.6433018
• 摩尔折射率: 88.9122 cm^3
• 极化性: 30.060541 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.47
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3