1-(2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 863593
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cn1c(=O)nccc1)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cn1cccnc1=O)nc[nH]2
• InChI: InChI=1S/C18H24N6O2/c1-2-24-9-4-14-16(21-13-20-14)18(24)5-10-22(11-6-18)15(25)12-23-8-3-7-19-17(23)26/h3,7-8,13H,2,4-6,9-12H2,1H3,(H,20,21)
• InChIKey: JBWMVRLHDKQRIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)pyrimidin-2-one
• 别名: 1-[2-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-2-oxoethyl]pyrimidin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.955188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2636106
• LogD (pH = 7.4): -1.7744496
• Log P: -1.2739131
• 摩尔折射率: 98.2579 cm^3
• 极化性: 36.961655 Å^3
• 极化表面积: 84.9 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.78
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 3