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

• ChemBase编号: 643682
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(c1c3sccc3ncn1)CC2
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)c1ncnc3c1scc3)nc[nH]2
• InChI: InChI=1S/C18H20N6OS/c1-12(25)24-6-2-14-16(21-10-20-14)18(24)4-7-23(8-5-18)17-15-13(3-9-26-15)19-11-22-17/h3,9-11H,2,4-8H2,1H3,(H,20,21)
• InChIKey: BYXXEZULORJZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{thieno[3,2-d]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethan-1-one
• IUPAC传统名: 1-(1'-{thieno[3,2-d]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)ethanone
• 别名: 5-acetyl-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: 12.349976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4526225
• LogD (pH = 7.4): 0.90243375
• Log P: 0.9146227
• 摩尔折射率: 100.5373 cm^3
• 极化性: 38.59265 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.43
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 1