5-(3-methylbut-2-en-1-yl)-1'-(2-methylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 498297
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: C12(c3c([nH]cn3)CCN1CC=C(C)C)CCN(C(=O)c1cnc(nc1)C)CC2
• Canonical SMILES: CC(=CCN1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)C)nc[nH]2)C
• InChI: InChI=1S/C21H28N6O/c1-15(2)4-8-27-9-5-18-19(25-14-24-18)21(27)6-10-26(11-7-21)20(28)17-12-22-16(3)23-13-17/h4,12-14H,5-11H2,1-3H3,(H,24,25)
• InChIKey: KGYKKOGFQSRPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-1'-(2-methylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-1'-(2-methylpyrimidine-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(3-methylbut-2-en-1-yl)-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: 12.955194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1614232
• LogD (pH = 7.4): 0.2985108
• Log P: 0.6217451
• 摩尔折射率: 111.1703 cm^3
• 极化性: 41.396374 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: 0.52
• LOG S: -2.42
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3