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

• ChemBase编号: 389999
• 分子式: C19H24N6S
• 平均质量: 368.49906
• 单一同位素质量: 368.1783158
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(c1c3sccc3ncn1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)c1ncnc3c1scc3)nc[nH]2
• InChI: InChI=1S/C19H24N6S/c1-2-7-25-8-3-15-17(22-12-21-15)19(25)5-9-24(10-6-19)18-16-14(4-11-26-16)20-13-23-18/h4,11-13H,2-3,5-10H2,1H3,(H,21,22)
• InChIKey: ZYQLMMGWCNIVLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-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-propyl-1'-{thieno[3,2-d]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-propyl-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): 0.18203077
• LogD (pH = 7.4): 1.7498307
• Log P: 2.5670588
• 摩尔折射率: 105.5387 cm^3
• 极化性: 40.661335 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.72
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3