4-(2-methyl-2-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}propyl)morpholine

• ChemBase编号: 593847
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c12nc([nH]c1cnn2C)C(CN1CCOCC1)(C)C
• Canonical SMILES: Cn1ncc2c1nc([nH]2)C(CN1CCOCC1)(C)C
• InChI: InChI=1S/C13H21N5O/c1-13(2,9-18-4-6-19-7-5-18)12-15-10-8-14-17(3)11(10)16-12/h8H,4-7,9H2,1-3H3,(H,15,16)
• InChIKey: CFWCMGNYRDSZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2-{1-methyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}propyl)morpholine
• IUPAC传统名: 4-(2-methyl-2-{1-methyl-4H-pyrazolo[3,4-d]imidazol-5-yl}propyl)morpholine
• 别名: 5-[1,1-dimethyl-2-(4-morpholinyl)ethyl]-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.999161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6620652
• LogD (pH = 7.4): 0.6979724
• Log P: 0.830453
• 摩尔折射率: 84.7931 cm^3
• 极化性: 28.692526 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.06
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 3