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

• ChemBase编号: 842285
• 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)c1cnccc1)CN(C(=O)c1noc(c1)CCC)CC2
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C19H19N5O3/c1-2-4-13-9-15(23-27-13)19(26)24-8-6-14-16(11-24)21-17(22-18(14)25)12-5-3-7-20-10-12/h3,5,7,9-10H,2,4,6,8,11H2,1H3,(H,21,22,25)
• InChIKey: PCIZOKSUBVHGFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9096127
• LogD (pH = 7.4): 0.9007897
• Log P: 0.91146183
• 摩尔折射率: 99.8648 cm^3
• 极化性: 36.477154 Å^3
• 极化表面积: 100.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.27
• 极化表面积: 104.98 Å^2
• 可自由旋转的化学键: 4