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

• ChemBase编号: 750518
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: C12(c3c([nH]cn3)CCN1CCCC)CCN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)Cc1cnc(nc1)N(C)C)nc[nH]2
• InChI: InChI=1S/C21H33N7/c1-4-5-9-28-10-6-18-19(25-16-24-18)21(28)7-11-27(12-8-21)15-17-13-22-20(23-14-17)26(2)3/h13-14,16H,4-12,15H2,1-3H3,(H,24,25)
• InChIKey: CWXJNUROLAZSSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9128036
• LogD (pH = 7.4): 0.7751669
• Log P: 1.7754775
• 摩尔折射率: 115.3468 cm^3
• 极化性: 43.379513 Å^3
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.62
• 极化表面积: 64.18 Å^2
• 可自由旋转的化学键: 6