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

• ChemBase编号: 567062
• 分子式: C15H21N7O2S
• 平均质量: 363.43794
• 单一同位素质量: 363.14774395
• SMILES: C12(N(S(=O)(=O)C)CCc3c1nc[nH]3)CCN(c1nc(ccn1)N)CC2
• Canonical SMILES: Nc1ccnc(n1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C15H21N7O2S/c1-25(23,24)22-7-3-11-13(19-10-18-11)15(22)4-8-21(9-5-15)14-17-6-2-12(16)20-14/h2,6,10H,3-5,7-9H2,1H3,(H,18,19)(H2,16,17,20)
• InChIKey: MRJANXNWRCKWFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.97
• LOG S: -2.68
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 95.8166 cm^3
• 极化性: 35.89537 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
• Acid pKa: 12.337819
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.711416
• LogD (pH = 7.4): -1.2020786
• Log P: -1.0023535