1'-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 612320
• 分子式: C22H31N7
• 平均质量: 393.52844
• 单一同位素质量: 393.26409403
• SMILES: c12n(ncc1CN1CCC3(c4c([nH]cn4)CCN3CCC)CC1)c(cc(n2)C)C
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)Cc1cnn3c1nc(C)cc3C)nc[nH]2
• InChI: InChI=1S/C22H31N7/c1-4-8-28-9-5-19-20(24-15-23-19)22(28)6-10-27(11-7-22)14-18-13-25-29-17(3)12-16(2)26-21(18)29/h12-13,15H,4-11,14H2,1-3H3,(H,23,24)
• InChIKey: NAFLXEZARYPOHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955423
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1245596
• LogD (pH = 7.4): 0.56532633
• Log P: 1.4782476
• 摩尔折射率: 127.1637 cm^3
• 极化性: 44.08959 Å^3
• 极化表面积: 65.35 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: 1.54
• LOG S: -2.38
• 极化表面积: 65.35 Å^2
• 可自由旋转的化学键: 4