6-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidin-4-amine

• ChemBase编号: 630066
• 分子式: C16H23N7
• 平均质量: 313.40072
• 单一同位素质量: 313.20149377
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1cc(ncn1)N)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ncnc(c1)N)nc[nH]2
• InChI: InChI=1S/C16H23N7/c1-2-23-6-3-12-15(21-10-18-12)16(23)4-7-22(8-5-16)14-9-13(17)19-11-20-14/h9-11H,2-8H2,1H3,(H,18,21)(H2,17,19,20)
• InChIKey: GKNIMRWJTIMWGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.858113
• LogD (pH = 7.4): -0.14745924
• Log P: 0.5481928
• 摩尔折射率: 93.0605 cm^3
• 极化性: 33.784943 Å^3
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.73
• LOG S: -1.1
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 2