3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 621423
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-12-3-2-4-15-21-11-14(18(25)23(12)15)17(24)22-9-5-13(6-10-22)16-19-7-8-20-16/h2-4,7-8,11,13H,5-6,9-10H2,1H3,(H,19,20)
• InChIKey: QONDKINPYSPAHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[4-(1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52616763
• LogD (pH = 7.4): 0.19684161
• Log P: 0.24208848
• 摩尔折射率: 95.6298 cm^3
• 极化性: 35.020184 Å^3
• 极化表面积: 81.66 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: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.8
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2