9-hydroxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 565624
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H21N5O3/c1-14-4-2-6-21-16(14)13-23-8-10-24(11-9-23)19(27)15-12-22-18-17(26)5-3-7-25(18)20(15)28/h2-7,12,26H,8-11,13H2,1H3
• InChIKey: PVWKJGFSXUKCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-3-{4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carbonyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-3-({4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}carbonyl)-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.548188
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.114109695
• LogD (pH = 7.4): 0.44932413
• Log P: 0.46770808
• 摩尔折射率: 105.6112 cm^3
• 极化性: 39.37749 Å^3
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -1.52
• 极化表面积: 91.04 Å^2
• 可自由旋转的化学键: 3