5-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}pyrimidin-2-amine

• ChemBase编号: 764901
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(Cc1cnc(nc1)N)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)N)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H27N7O/c21-19-22-10-14(11-23-19)12-26-8-5-20(6-9-26)17-16(24-13-25-17)4-7-27(20)18(28)15-2-1-3-15/h10-11,13,15H,1-9,12H2,(H,24,25)(H2,21,22,23)
• InChIKey: AMNBKZHBKORNAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349957
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.225658
• LogD (pH = 7.4): -0.3844838
• Log P: -0.03413206
• 摩尔折射率: 108.0164 cm^3
• 极化性: 40.5829 Å^3
• 极化表面积: 104.03 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: 2
• Log P: -0.5
• LOG S: -2.86
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 3