1-(1'-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one

• ChemBase编号: 630598
• 分子式: C20H29N7O2
• 平均质量: 399.48996
• 单一同位素质量: 399.2382732
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(c1cc(ncn1)N(CC)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)c1ncnc(c1)N(CC)C)nc[nH]2
• InChI: InChI=1S/C20H29N7O2/c1-4-25(2)16-11-17(23-14-22-16)26-9-6-20(7-10-26)19-15(21-13-24-19)5-8-27(20)18(28)12-29-3/h11,13-14H,4-10,12H2,1-3H3,(H,21,24)
• InChIKey: SPNJPURAEXOPJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1'-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(1'-{6-[ethyl(methyl)amino]pyrimidin-4-yl}-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl)-2-methoxyethanone
• 别名: N-ethyl-6-[5-(methoxyacetyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-N-methylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 12.3499565
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2648599
• LogD (pH = 7.4): 0.3973732
• Log P: 0.53793544
• 摩尔折射率: 113.5133 cm^3
• 极化性: 41.6347 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.05
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 5