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

• ChemBase编号: 680171
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c12c(nc([nH]2)c2cc(CN3CCOCC3)ccc2)n(nc1c1cnccc1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1cccc(c1)CN1CCOCC1)c1cccnc1
• InChI: InChI=1S/C21H22N6O/c1-26-21-19(18(25-26)17-6-3-7-22-13-17)23-20(24-21)16-5-2-4-15(12-16)14-27-8-10-28-11-9-27/h2-7,12-13H,8-11,14H2,1H3,(H,23,24)
• InChIKey: ICZWIQZKXKWEEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.809237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81780887
• LogD (pH = 7.4): 2.1276011
• Log P: 2.1732464
• 摩尔折射率: 129.4001 cm^3
• 极化性: 43.604973 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: 2.89
• LOG S: -3.39
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 4