3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 340603
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(c1c(nccn1)N(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nccnc1N(C)C)nc[nH]2)C1CCC1
• InChI: InChI=1S/C21H29N7O/c1-26(2)18-19(23-10-9-22-18)27-12-7-21(8-13-27)17-16(24-14-25-17)6-11-28(21)20(29)15-4-3-5-15/h9-10,14-15H,3-8,11-13H2,1-2H3,(H,24,25)
• InChIKey: MTQFKCBICJGHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 3-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine
• 别名: 3-[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.61263055
• LogD (pH = 7.4): 1.0556777
• Log P: 1.0677794
• 摩尔折射率: 113.3334 cm^3
• 极化性: 42.04092 Å^3
• 极化表面积: 81.25 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: 1.65
• LOG S: -3.49
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3