7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 356530
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1c(onc1CC)C)CC2
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)C
• InChI: InChI=1S/C19H19N5O3/c1-3-13-16(11(2)27-23-13)19(26)24-9-7-12-15(10-24)21-17(22-18(12)25)14-6-4-5-8-20-14/h4-6,8H,3,7,9-10H2,1-2H3,(H,21,22,25)
• InChIKey: JPSNHNAXLJJLOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3-ethyl-5-methylisoxazol-4-yl)carbonyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.77539665
• LogD (pH = 7.4): 0.75714165
• Log P: 0.77627677
• 摩尔折射率: 99.9582 cm^3
• 极化性: 36.400867 Å^3
• 极化表面积: 100.69 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: 0.39
• LOG S: -2.2
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 3