6-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidine-2,4-diamine

• ChemBase编号: 828771
• 分子式: C15H22N8O2S
• 平均质量: 378.45258
• 单一同位素质量: 378.15864298
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1nc(nc(c1)N)N)CC2
• Canonical SMILES: Nc1nc(N)nc(c1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H22N8O2S/c1-26(24,25)23-5-2-10-13(19-9-18-10)15(23)3-6-22(7-4-15)12-8-11(16)20-14(17)21-12/h8-9H,2-7H2,1H3,(H,18,19)(H4,16,17,20,21)
• InChIKey: LHHBVOXHXJJEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-{5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyrimidine-2,4-diamine
• 别名: 6-[5-(methylsulfonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 12.337811
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.1547074
• LogD (pH = 7.4): -1.4296091
• Log P: -1.2368219
• 摩尔折射率: 100.8305 cm^3
• 极化性: 37.0532 Å^3
• 极化表面积: 147.12 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: 3
• Log P: -0.54
• LOG S: -2.81
• 极化表面积: 147.12 Å^2
• 可自由旋转的化学键: 1