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

• ChemBase编号: 462203
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1c(c(ncn1)C)C)CC2
• Canonical SMILES: Cc1ncnc(c1C)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H24N6O2S/c1-12-13(2)18-10-21-16(12)22-8-5-17(6-9-22)15-14(19-11-20-15)4-7-23(17)26(3,24)25/h10-11H,4-9H2,1-3H3,(H,19,20)
• InChIKey: PIVOGBGOBMGWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(5,6-dimethylpyrimidin-4-yl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(5,6-dimethylpyrimidin-4-yl)-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(5,6-dimethylpyrimidin-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1270969
• LogD (pH = 7.4): -0.22998859
• Log P: -0.20742202
• 摩尔折射率: 100.8029 cm^3
• 极化性: 38.249237 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.52
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 1