1-[1'-(6-methyl-2-propylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 678272
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(c1nc(nc(c1)C)CCC)CC2
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C20H28N6O/c1-4-5-17-23-14(2)12-18(24-17)25-10-7-20(8-11-25)19-16(21-13-22-19)6-9-26(20)15(3)27/h12-13H,4-11H2,1-3H3,(H,21,22)
• InChIKey: SIJHGEJNPDSUNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(6-methyl-2-propylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one
• IUPAC传统名: 1-[1'-(6-methyl-2-propylpyrimidin-4-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethanone
• 别名: 5-acetyl-1'-(6-methyl-2-propylpyrimidin-4-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32874647
• LogD (pH = 7.4): 1.3287851
• Log P: 1.439271
• 摩尔折射率: 106.013 cm^3
• 极化性: 39.623466 Å^3
• 极化表面积: 78.01 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: 1.47
• LOG S: -3.14
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3