5-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylmethyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase编号: 638178
• 分子式: C21H29N7O
• 平均质量: 395.50126
• 单一同位素质量: 395.24335858
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(Cc1cnc(nc1)N(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)Cc1cnc(nc1)N(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C21H29N7O/c1-26(2)20-22-11-15(12-23-20)13-27-9-6-21(7-10-27)18-17(24-14-25-18)5-8-28(21)19(29)16-3-4-16/h11-12,14,16H,3-10,13H2,1-2H3,(H,24,25)
• InChIKey: UVTGBLYSEHTTRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349982
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7241237
• LogD (pH = 7.4): 0.11312655
• Log P: 0.4582691
• 摩尔折射率: 113.1436 cm^3
• 极化性: 42.42007 Å^3
• 极化表面积: 81.25 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: 0.23
• LOG S: -3.59
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4