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

• ChemBase编号: 355873
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(C(=O)c1nccnc1)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cnccn1)nc[nH]2
• InChI: InChI=1S/C19H26N6O/c1-2-3-9-25-10-4-15-17(23-14-22-15)19(25)5-11-24(12-6-19)18(26)16-13-20-7-8-21-16/h7-8,13-14H,2-6,9-12H2,1H3,(H,22,23)
• InChIKey: YBOBYZUIGSQGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1'-(pyrazine-2-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-butyl-1'-(pyrazine-2-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-butyl-1'-(pyrazin-2-ylcarbonyl)-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): -2.1169717
• LogD (pH = 7.4): -0.5584868
• Log P: 0.21925916
• 摩尔折射率: 99.9512 cm^3
• 极化性: 38.038166 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.33
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4