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

• ChemBase编号: 400761
• 分子式: C20H27N7O
• 平均质量: 381.47468
• 单一同位素质量: 381.22770852
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(c1cc(ncn1)N(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1ncnc(c1)N(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H27N7O/c1-25(2)16-11-17(23-13-22-16)26-9-6-20(7-10-26)18-15(21-12-24-18)5-8-27(20)19(28)14-3-4-14/h11-14H,3-10H2,1-2H3,(H,21,24)
• InChIKey: APBZBFIXXFYZBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.688297
• LogD (pH = 7.4): 0.987202
• Log P: 1.1350452
• 摩尔折射率: 109.7105 cm^3
• 极化性: 40.197952 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.87
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3