1'-(4,6-dimethylpyrimidin-2-yl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 570450
• 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(c1nc(cc(n1)C)C)CC2
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC2(CC1)c1nc[nH]c1CCN2S(=O)(=O)C
• InChI: InChI=1S/C17H24N6O2S/c1-12-10-13(2)21-16(20-12)22-8-5-17(6-9-22)15-14(18-11-19-15)4-7-23(17)26(3,24)25/h10-11H,4-9H2,1-3H3,(H,18,19)
• InChIKey: CORYNZIWMLCBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(4,6-dimethylpyrimidin-2-yl)-5-methanesulfonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-(4,6-dimethylpyrimidin-2-yl)-5-methanesulfonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-(4,6-dimethylpyrimidin-2-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: 12.337816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0674028
• LogD (pH = 7.4): -0.5184536
• Log P: -0.5051448
• 摩尔折射率: 99.9857 cm^3
• 极化性: 38.25168 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: 1.81
• LOG S: -3.49
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 1