3-[4-(3-methoxypropyl)piperazine-1-carbonyl]-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 526450
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C18H24N4O3/c1-14-5-3-6-16-19-13-15(18(24)22(14)16)17(23)21-10-8-20(9-11-21)7-4-12-25-2/h3,5-6,13H,4,7-12H2,1-2H3
• InChIKey: WUNZOEBYTUNDNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1469777
• LogD (pH = 7.4): -0.5166472
• Log P: -0.1721046
• 摩尔折射率: 98.3971 cm^3
• 极化性: 36.35299 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.03
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5