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

• ChemBase编号: 742175
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(Cc1cnc(nc1)NCCC)CC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCC2(CC1)N(CC)CCc1c2nc[nH]1
• InChI: InChI=1S/C20H31N7/c1-3-8-21-19-22-12-16(13-23-19)14-26-10-6-20(7-11-26)18-17(24-15-25-18)5-9-27(20)4-2/h12-13,15H,3-11,14H2,1-2H3,(H,24,25)(H,21,22,23)
• InChIKey: XPYAMZMTHQJPGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.954903
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7078621
• LogD (pH = 7.4): 0.024158213
• Log P: 1.0524511
• 摩尔折射率: 111.2596 cm^3
• 极化性: 41.537483 Å^3
• 极化表面积: 72.97 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: 2
• Log P: 1.06
• LOG S: -1.79
• 极化表面积: 72.97 Å^2
• 可自由旋转的化学键: 6