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

• ChemBase编号: 848219
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)c1cnc(nc1)CC)CC2
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)CC(C)C
• InChI: InChI=1S/C21H30N6O/c1-4-18-22-11-16(12-23-18)20(28)26-9-6-21(7-10-26)19-17(24-14-25-19)5-8-27(21)13-15(2)3/h11-12,14-15H,4-10,13H2,1-3H3,(H,24,25)
• InChIKey: DPIYGLBMZRAQHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.422485
• LogD (pH = 7.4): 0.22692062
• Log P: 1.1491877
• 摩尔折射率: 110.4232 cm^3
• 极化性: 41.63896 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.69
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 4