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

• ChemBase编号: 847139
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(=O)n3c(nc2)cccc3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C19H22N6O3/c1-3-24-16(21-22(2)19(24)28)13-7-6-9-23(12-13)17(26)14-11-20-15-8-4-5-10-25(15)18(14)27/h4-5,8,10-11,13H,3,6-7,9,12H2,1-2H3
• InChIKey: HVPSAFNOFVFWNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 3-{[3-(4-ethyl-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-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): 0.46238402
• LogD (pH = 7.4): 0.46238437
• Log P: 0.46238437
• 摩尔折射率: 103.9108 cm^3
• 极化性: 38.371494 Å^3
• 极化表面积: 88.89 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: 0
• Log P: -1.86
• LOG S: -1.71
• 极化表面积: 94.5 Å^2
• 可自由旋转的化学键: 3