5-ethyl-1'-{thieno[3,2-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 725064
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(c1c3sccc3ncn1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1ncnc3c1scc3)nc[nH]2
• InChI: InChI=1S/C18H22N6S/c1-2-24-7-3-14-16(21-11-20-14)18(24)5-8-23(9-6-18)17-15-13(4-10-25-15)19-12-22-17/h4,10-12H,2-3,5-9H2,1H3,(H,20,21)
• InChIKey: SALJYQICGZMOMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-{thieno[3,2-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-{thieno[3,2-d]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-thieno[3,2-d]pyrimidin-4-yl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.057263065
• LogD (pH = 7.4): 1.4656829
• Log P: 2.0445364
• 摩尔折射率: 101.0147 cm^3
• 极化性: 38.819515 Å^3
• 极化表面积: 60.94 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: 1
• Log P: 2.79
• LOG S: -3.16
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2