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

• ChemBase编号: 760095
• 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(c1c(c(nc(n1)C)C)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1nc(C)nc(c1C)C)nc[nH]2)C
• InChI: InChI=1S/C21H32N6/c1-14(2)12-27-9-6-18-19(23-13-22-18)21(27)7-10-26(11-8-21)20-15(3)16(4)24-17(5)25-20/h13-14H,6-12H2,1-5H3,(H,22,23)
• InChIKey: ANRNWQPZDVYWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1506197
• LogD (pH = 7.4): 1.658655
• Log P: 2.7806854
• 摩尔折射率: 111.2993 cm^3
• 极化性: 41.62023 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.73
• LOG S: -3.21
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3