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

• ChemBase编号: 486880
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1nc(nc(c1)C)C)CC2
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C
• InChI: InChI=1S/C19H24N6O2/c1-12-10-16(23-13(2)22-12)18(27)24-8-5-19(6-9-24)17-15(20-11-21-17)4-7-25(19)14(3)26/h10-11H,4-9H2,1-3H3,(H,20,21)
• InChIKey: HKNOLFLVWPKSCC-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]ethan-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]ethanone
• 别名: 5-acetyl-1'-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3058836
• LogD (pH = 7.4): -0.8352749
• Log P: -0.822758
• 摩尔折射率: 100.5428 cm^3
• 极化性: 37.686485 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.75
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 1