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

• ChemBase编号: 579937
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cnc(nc1)C)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)C)nc[nH]2)C
• InChI: InChI=1S/C20H28N6O/c1-14(2)12-26-7-4-17-18(24-13-23-17)20(26)5-8-25(9-6-20)19(27)16-10-21-15(3)22-11-16/h10-11,13-14H,4-9,12H2,1-3H3,(H,23,24)
• InChIKey: FQWGQBMQSCWNJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-1'-(2-methylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(2-methylpropyl)-1'-(2-methylpyrimidine-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-isobutyl-1'-[(2-methylpyrimidin-5-yl)carbonyl]-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): -2.0722418
• LogD (pH = 7.4): -0.42279977
• Log P: 0.5002178
• 摩尔折射率: 105.7963 cm^3
• 极化性: 39.800274 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: 0.29
• LOG S: -3.44
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3