1-{1'-[(2-ethylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one

• ChemBase编号: 844077
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(Cc1cnc(nc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)CC)nc[nH]2
• InChI: InChI=1S/C20H28N6O/c1-3-17-21-11-15(12-22-17)13-25-9-6-20(7-10-25)19-16(23-14-24-19)5-8-26(20)18(27)4-2/h11-12,14H,3-10,13H2,1-2H3,(H,23,24)
• InChIKey: ZAQCKPHHSJGUFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[(2-ethylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• IUPAC传统名: 1-{1'-[(2-ethylpyrimidin-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}propan-1-one
• 别名: 1'-[(2-ethylpyrimidin-5-yl)methyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6164215
• LogD (pH = 7.4): 0.23941731
• Log P: 0.5704754
• 摩尔折射率: 105.248 cm^3
• 极化性: 40.08368 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.03
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4