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

• ChemBase编号: 656889
• 分子式: C20H28N6O3
• 平均质量: 400.47472
• 单一同位素质量: 400.22228879
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1cc(C)c(=O)[nH]c1=O)nc[nH]2
• InChI: InChI=1S/C20H28N6O3/c1-3-7-26-8-4-15-17(22-13-21-15)20(26)5-9-24(10-6-20)16(27)12-25-11-14(2)18(28)23-19(25)29/h11,13H,3-10,12H2,1-2H3,(H,21,22)(H,23,28,29)
• InChIKey: QSGVMFPJNYUXGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.005636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.838766
• LogD (pH = 7.4): -1.2899318
• Log P: -0.65051264
• 摩尔折射率: 108.0295 cm^3
• 极化性: 41.14721 Å^3
• 极化表面积: 101.64 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: 2
• Log P: 0.45
• LOG S: -2.5
• 极化表面积: 107.09 Å^2
• 可自由旋转的化学键: 4