1-(2-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 359264
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(nc(nc1)NC(c1cc2c(OCCCO2)cc1)C)C)C(=O)C
• Canonical SMILES: CC(c1ccc2c(c1)OCCCO2)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C18H21N3O3/c1-11(20-18-19-10-15(13(3)22)12(2)21-18)14-5-6-16-17(9-14)24-8-4-7-23-16/h5-6,9-11H,4,7-8H2,1-3H3,(H,19,20,21)
• InChIKey: CUVGUUGCUVAHNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 13.772142
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6026984
• LogD (pH = 7.4): 1.6044353
• Log P: 1.6044577
• 摩尔折射率: 92.7106 cm^3
• 极化性: 34.614777 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -4.17
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 4