5-methyl-1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 573456
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cnc(nc1)c1ncccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)c1ccccn1)nc[nH]2
• InChI: InChI=1S/C21H25N7/c1-27-9-5-17-19(26-15-25-17)21(27)6-10-28(11-7-21)14-16-12-23-20(24-13-16)18-4-2-3-8-22-18/h2-4,8,12-13,15H,5-7,9-11,14H2,1H3,(H,25,26)
• InChIKey: CJPGWTYUHSSIBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methyl-1'-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-methyl-1'-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955638
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1122594
• LogD (pH = 7.4): -0.1891382
• Log P: 0.9561442
• 摩尔折射率: 119.9808 cm^3
• 极化性: 42.42677 Å^3
• 极化表面积: 73.83 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: 6
• 质子供体: 1
• Log P: 0.48
• LOG S: -1.34
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 3