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

• ChemBase编号: 395226
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(nc([nH]c1=O)c1ccncc1)CN(C(=O)C1Oc3c(C1)cccc3)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccncc1)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H18N4O3/c26-20-15-7-10-25(21(27)18-11-14-3-1-2-4-17(14)28-18)12-16(15)23-19(24-20)13-5-8-22-9-6-13/h1-6,8-9,18H,7,10-12H2,(H,23,24,26)
• InChIKey: OLUUKNXVVSIFDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994257
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9040602
• LogD (pH = 7.4): 0.8992695
• Log P: 0.90898764
• 摩尔折射率: 102.8666 cm^3
• 极化性: 38.83343 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.25
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 2