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

• ChemBase编号: 736512
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12c(nc([nH]2)C(CN2CCOCC2)(C)C)n(nc1c1ncccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)C(CN1CCOCC1)(C)C)c1ccccn1
• InChI: InChI=1S/C18H24N6O/c1-18(2,12-24-8-10-25-11-9-24)17-20-15-14(13-6-4-5-7-19-13)22-23(3)16(15)21-17/h4-7H,8-12H2,1-3H3,(H,20,21)
• InChIKey: DMCYPKDAJJTNLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.308714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3648377
• LogD (pH = 7.4): 1.8376062
• Log P: 2.0317066
• 摩尔折射率: 107.0284 cm^3
• 极化性: 38.761883 Å^3
• 极化表面积: 71.86 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: 1.94
• LOG S: -2.33
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4