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

• ChemBase编号: 329773
• 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)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)c(C)ccc2)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-12-4-2-6-15-21-10-14(18(25)23(12)15)17(24)22-9-3-5-13(11-22)16-19-7-8-20-16/h2,4,6-8,10,13H,3,5,9,11H2,1H3,(H,19,20)
• InChIKey: WUUXDKGICGQQMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868147
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35802376
• LogD (pH = 7.4): 0.3552697
• Log P: 0.39799595
• 摩尔折射率: 95.4758 cm^3
• 极化性: 35.020096 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: -0.15
• LOG S: -2.84
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2