1'-(5-ethyl-2-methylpyrimidin-4-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 630488
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(ncc1CC)C)CC2
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C)C
• InChI: InChI=1S/C21H32N6/c1-5-17-12-22-16(4)25-20(17)26-10-7-21(8-11-26)19-18(23-14-24-19)6-9-27(21)13-15(2)3/h12,14-15H,5-11,13H2,1-4H3,(H,23,24)
• InChIKey: OYKLYKOADLQNOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5-ethyl-2-methylpyrimidin-4-yl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5-ethyl-2-methylpyrimidin-4-yl)-5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(5-ethyl-2-methylpyrimidin-4-yl)-5-isobutyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2427903
• LogD (pH = 7.4): 1.969128
• Log P: 3.000197
• 摩尔折射率: 111.3088 cm^3
• 极化性: 41.698055 Å^3
• 极化表面积: 60.94 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: 2.8
• LOG S: -3.27
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4