3-({5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 752613
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2C)CC1
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)C(=O)c1cnc3n(c1=O)cccc3)nc[nH]2
• InChI: InChI=1S/C20H22N6O2/c1-24-9-5-15-17(23-13-22-15)20(24)6-10-25(11-7-20)18(27)14-12-21-16-4-2-3-8-26(16)19(14)28/h2-4,8,12-13H,5-7,9-11H2,1H3,(H,22,23)
• InChIKey: ZYYMJPIVIQPEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.95562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.346301
• LogD (pH = 7.4): -0.9283797
• Log P: -0.5606647
• 摩尔折射率: 106.4526 cm^3
• 极化性: 39.421555 Å^3
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.83
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 1