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

• ChemBase编号: 678163
• 分子式: C20H26N6O3
• 平均质量: 398.45884
• 单一同位素质量: 398.20663872
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)c1nc(nc(c1)C)C)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1cc(C)nc(n1)C)nc[nH]2
• InChI: InChI=1S/C20H26N6O3/c1-13-10-16(24-14(2)23-13)19(28)25-8-5-20(6-9-25)18-15(21-12-22-18)4-7-26(20)17(27)11-29-3/h10,12H,4-9,11H2,1-3H3,(H,21,22)
• InChIKey: HXDWMYYGQUSFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,6-dimethylpyrimidine-4-carbonyl)-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'-(2,6-dimethylpyrimidine-4-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]-2-methoxyethanone
• 别名: 1'-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-5-(methoxyacetyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5354342
• LogD (pH = 7.4): -1.0648438
• Log P: -1.0523278
• 摩尔折射率: 106.9962 cm^3
• 极化性: 40.245476 Å^3
• 极化表面积: 104.31 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: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.88
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3