3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine

• ChemBase编号: 724641
• 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(c1c(nccn1)N(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)c1nccnc1N(C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C20H27N7O/c1-25(2)17-18(22-9-8-21-17)26-11-6-20(7-12-26)16-15(23-13-24-16)5-10-27(20)19(28)14-3-4-14/h8-9,13-14H,3-7,10-12H2,1-2H3,(H,23,24)
• InChIKey: MXHHNAUEPOMYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine
• IUPAC传统名: 3-{5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-N,N-dimethylpyrazin-2-amine
• 别名: 3-[5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N,N-dimethylpyrazin-2-amine

理论计算性质

JChem

• Acid pKa: 12.349971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.1680625
• LogD (pH = 7.4): 0.61110896
• Log P: 0.6232107
• 摩尔折射率: 108.7324 cm^3
• 极化性: 40.20417 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: 1.09
• LOG S: -2.91
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3