5-cyclopropanecarbonyl-1'-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 754470
• 分子式: C22H30N6O
• 平均质量: 394.5132
• 单一同位素质量: 394.24810961
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cnc(nc1)C(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)C(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C22H30N6O/c1-15(2)20-23-11-16(12-24-20)13-27-9-6-22(7-10-27)19-18(25-14-26-19)5-8-28(22)21(29)17-3-4-17/h11-12,14-15,17H,3-10,13H2,1-2H3,(H,25,26)
• InChIKey: WWBCTFMQFRUEFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropanecarbonyl-1'-{[2-(propan-2-yl)pyrimidin-5-yl]methyl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-cyclopropanecarbonyl-1'-[(2-isopropylpyrimidin-5-yl)methyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-(cyclopropylcarbonyl)-1'-[(2-isopropylpyrimidin-5-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0083135
• LogD (pH = 7.4): 0.84515876
• Log P: 1.1733642
• 摩尔折射率: 112.5948 cm^3
• 极化性: 43.037125 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.38
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4