1'-[4-methyl-6-(2-methylpropyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]

• ChemBase编号: 849914
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(N2CC3(c4nc[nH]c4CCN3)CC2)nc(cc(n1)C)CC(C)C
• Canonical SMILES: CC(Cc1cc(C)nc(n1)N1CCC2(C1)NCCc1c2nc[nH]1)C
• InChI: InChI=1S/C18H26N6/c1-12(2)8-14-9-13(3)22-17(23-14)24-7-5-18(10-24)16-15(4-6-21-18)19-11-20-16/h9,11-12,21H,4-8,10H2,1-3H3,(H,19,20)
• InChIKey: LRZPAGSANHJEGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[4-methyl-6-(2-methylpropyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]
• IUPAC传统名: 1'-[4-methyl-6-(2-methylpropyl)pyrimidin-2-yl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]
• 别名: 1'-(4-isobutyl-6-methylpyrimidin-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,3'-pyrrolidine]

理论计算性质

JChem

• Acid pKa: 12.944531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.18326926
• LogD (pH = 7.4): 1.3065114
• Log P: 1.762038
• 摩尔折射率: 95.7299 cm^3
• 极化性: 36.173725 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.51
• LOG S: -1.86
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 3