1-[1'-(2-ethylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 479229
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cnc(nc1)CC)nc[nH]2
• InChI: InChI=1S/C20H26N6O2/c1-3-16-21-11-14(12-22-16)19(28)25-9-6-20(7-10-25)18-15(23-13-24-18)5-8-26(20)17(27)4-2/h11-13H,3-10H2,1-2H3,(H,23,24)
• InChIKey: UWIZQNVKFMRBJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2-ethylpyrimidine-5-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2-ethylpyrimidine-5-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-[(2-ethylpyrimidin-5-yl)carbonyl]-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5956903
• LogD (pH = 7.4): -0.12517472
• Log P: -0.11265912
• 摩尔折射率: 105.5771 cm^3
• 极化性: 39.591297 Å^3
• 极化表面积: 95.08 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.86
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 3