1'-(2,4-dimethylpyrimidine-5-carbonyl)-5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 595902
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1c(nc(nc1)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H30N6O/c1-14(2)12-27-8-5-18-19(24-13-23-18)21(27)6-9-26(10-7-21)20(28)17-11-22-16(4)25-15(17)3/h11,13-14H,5-10,12H2,1-4H3,(H,23,24)
• InChIKey: ZYOUYUBJDBPUDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8827658
• LogD (pH = 7.4): -0.23271105
• Log P: 0.7009457
• 摩尔折射率: 110.3878 cm^3
• 极化性: 41.562588 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.63
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3