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

• ChemBase编号: 677820
• 分子式: C17H20N6S
• 平均质量: 340.4459
• 单一同位素质量: 340.14701567
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(c1c3sccc3ncn1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)c1ncnc3c1scc3)nc[nH]2
• InChI: InChI=1S/C17H20N6S/c1-22-6-2-13-15(20-10-19-13)17(22)4-7-23(8-5-17)16-14-12(3-9-24-14)18-11-21-16/h3,9-11H,2,4-8H2,1H3,(H,19,20)
• InChIKey: LFEYIUCSSWQDHX-UHFFFAOYSA-N

名称和登记号

名称

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

• 摩尔折射率: 96.2661 cm^3
• 极化性: 36.978165 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 12.955621
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17799741
• LogD (pH = 7.4): 1.2749221
• Log P: 1.6877284

Provided by Chembridge

• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.6