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

• ChemBase编号: 484698
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(c1nc(ncc1)SC)CC2
• Canonical SMILES: CSc1nccc(n1)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C17H22N6OS/c1-12(24)23-8-4-13-15(20-11-19-13)17(23)5-9-22(10-6-17)14-3-7-18-16(21-14)25-2/h3,7,11H,4-6,8-10H2,1-2H3,(H,19,20)
• InChIKey: SSMVQGNBTBHHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1'-[2-(methylsulfanyl)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'-[2-(methylsulfanyl)pyrimidin-4-yl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl}ethanone
• 别名: 5-acetyl-1'-[2-(methylthio)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): 0.19424213
• LogD (pH = 7.4): 0.94176286
• Log P: 0.9597508
• 摩尔折射率: 100.2741 cm^3
• 极化性: 37.343857 Å^3
• 极化表面积: 78.01 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: 1.0
• LOG S: -2.67
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2