4-ethyl-3-(1-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 863541
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C19H22N6O3/c1-3-24-16(21-22-19(24)28)13-7-9-23(10-8-13)17(26)14-11-20-15-6-4-5-12(2)25(15)18(14)27/h4-6,11,13H,3,7-10H2,1-2H3,(H,22,28)
• InChIKey: HVMOIRDJJOEIPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-6-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28486922
• LogD (pH = 7.4): 0.28456166
• Log P: 0.28487355
• 摩尔折射率: 104.9872 cm^3
• 极化性: 38.371494 Å^3
• 极化表面积: 97.68 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: 1
• Log P: -0.6
• LOG S: -2.79
• 极化表面积: 105.36 Å^2
• 可自由旋转的化学键: 3