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

• ChemBase编号: 710356
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c12c([nH]c(n1)C(CN1CCOCC1)(C)C)c(nn2C1CCCCC1)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)C(CN1CCOCC1)(C)C)C1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-14-16-17(24(22-14)15-7-5-4-6-8-15)21-18(20-16)19(2,3)13-23-9-11-25-12-10-23/h15H,4-13H2,1-3H3,(H,20,21)
• InChIKey: JEMAKLVPMXTDCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.863269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2706739
• LogD (pH = 7.4): 2.6285083
• Log P: 2.7610936
• 摩尔折射率: 110.3988 cm^3
• 极化性: 38.930256 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -3.62
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 4