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

• ChemBase编号: 369297
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCc1cccnc1
• InChI: InChI=1S/C16H18N4O2/c1-11-18-14-10-20(8-6-13(14)16(22)19-11)15(21)5-4-12-3-2-7-17-9-12/h2-3,7,9H,4-6,8,10H2,1H3,(H,18,19,22)
• InChIKey: PNGJZIJULDYPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.222187
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52701575
• LogD (pH = 7.4): -0.44209555
• Log P: -0.43502668
• 摩尔折射率: 82.502 cm^3
• 极化性: 31.147 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -0.44
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3