2-{1-[ethyl(methyl)amino]propan-2-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 759897
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: c12nc([nH]c1CCCNC2=O)C(CN(CC)C)C
• Canonical SMILES: CCN(CC(c1nc2c([nH]1)CCCNC2=O)C)C
• InChI: InChI=1S/C13H22N4O/c1-4-17(3)8-9(2)12-15-10-6-5-7-14-13(18)11(10)16-12/h9H,4-8H2,1-3H3,(H,14,18)(H,15,16)
• InChIKey: SUYJWSIJKOTNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[ethyl(methyl)amino]propan-2-yl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{1-[ethyl(methyl)amino]propan-2-yl}-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-{2-[ethyl(methyl)amino]-1-methylethyl}-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.718161
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5631673
• LogD (pH = 7.4): -1.054008
• Log P: 0.2934894
• 摩尔折射率: 72.4502 cm^3
• 极化性: 27.279663 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.4
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4