5-methanesulfonyl-1'-(6-methoxypyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 347113
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1cc(ncn1)OC)CC2
• Canonical SMILES: COc1ncnc(c1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-25-14-9-13(18-11-19-14)21-7-4-16(5-8-21)15-12(17-10-20-15)3-6-22(16)26(2,23)24/h9-11H,3-8H2,1-2H3,(H,17,20)
• InChIKey: PLBFZXWVJXTHBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-1'-(6-methoxypyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-methanesulfonyl-1'-(6-methoxypyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(6-methoxypyrimidin-4-yl)-5-(methylsulfonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.337817
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.93063724
• LogD (pH = 7.4): -0.42799872
• Log P: -0.41542733
• 摩尔折射率: 97.9469 cm^3
• 极化性: 37.285084 Å^3
• 极化表面积: 104.31 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.45
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 2