5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 826559
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)c1cn(C)c(=O)[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C18H24N6O3/c1-3-24-7-4-13-14(20-11-19-13)18(24)5-8-23(9-6-18)16(26)12-10-22(2)17(27)21-15(12)25/h10-11H,3-9H2,1-2H3,(H,19,20)(H,21,25,27)
• InChIKey: CABAEPOVIDEMQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-({5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-1-methyl-3H-pyrimidine-2,4-dione
• 别名: 5-[(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]-1-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.002496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.3930109
• LogD (pH = 7.4): -1.9065782
• Log P: -1.617615
• 摩尔折射率: 99.1381 cm^3
• 极化性: 37.48364 Å^3
• 极化表面积: 101.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.39
• LOG S: -2.04
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 2