3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 601974
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C19H21N5O3/c1-2-12-10-21-22-16(12)13-5-8-23(9-6-13)18(26)14-11-20-17-15(25)4-3-7-24(17)19(14)27/h3-4,7,10-11,13,25H,2,5-6,8-9H2,1H3,(H,21,22)
• InChIKey: XQXAAEXSDJYJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.541058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89412785
• LogD (pH = 7.4): 0.8911771
• Log P: 0.89430517
• 摩尔折射率: 102.6561 cm^3
• 极化性: 37.42089 Å^3
• 极化表面积: 101.89 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: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.48
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 3