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

• ChemBase编号: 426605
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C12(c3c([nH]cn3)CCN1CCC)CCN(C(=O)Cn1c(=O)nccc1)CC2
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)Cn1cccnc1=O)nc[nH]2
• InChI: InChI=1S/C19H26N6O2/c1-2-8-25-10-4-15-17(22-14-21-15)19(25)5-11-23(12-6-19)16(26)13-24-9-3-7-20-18(24)27/h3,7,9,14H,2,4-6,8,10-13H2,1H3,(H,21,22)
• InChIKey: OZXWOSFXRJDFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-(2-oxo-2-{5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethyl)pyrimidin-2-one
• 别名: 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]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): -3.0254292
• LogD (pH = 7.4): -1.4755447
• Log P: -0.75139076
• 摩尔折射率: 102.7819 cm^3
• 极化性: 38.796757 Å^3
• 极化表面积: 84.9 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: 0.16
• LOG S: -3.35
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4