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

• ChemBase编号: 795501
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c12n(ncc1CN1CCC3(c4c([nH]cn4)CCN3C)CC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCC2(CC1)N(C)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H27N7/c1-14-10-15(2)27-19(24-14)16(11-23-27)12-26-8-5-20(6-9-26)18-17(21-13-22-18)4-7-25(20)3/h10-11,13H,4-9,12H2,1-3H3,(H,21,22)
• InChIKey: INEABJMTMGHRDS-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-methyl-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-methyl-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-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955634
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2342665
• LogD (pH = 7.4): -0.43281135
• Log P: 0.5989173
• 摩尔折射率: 117.8911 cm^3
• 极化性: 40.40586 Å^3
• 极化表面积: 65.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.27
• 极化表面积: 65.35 Å^2
• 可自由旋转的化学键: 2