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

• ChemBase编号: 639378
• 分子式: C16H23N7O2S
• 平均质量: 377.46452
• 单一同位素质量: 377.16339401
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1nc(nc(c1)C)N)CC2
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C16H23N7O2S/c1-11-9-13(21-15(17)20-11)22-7-4-16(5-8-22)14-12(18-10-19-14)3-6-23(16)26(2,24)25/h9-10H,3-8H2,1-2H3,(H,18,19)(H2,17,20,21)
• InChIKey: ZXEGZTVUYVXKLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.33783
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.1583555
• LogD (pH = 7.4): -1.5898749
• Log P: -0.87098336
• 摩尔折射率: 100.4081 cm^3
• 极化性: 37.64993 Å^3
• 极化表面积: 121.1 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: 2
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 1