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

• ChemBase编号: 729496
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)CCCCc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)CCCCc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-21(12-5-4-10-17-8-2-1-3-9-17)27-15-13-18-20(16-27)25-22(26-23(18)29)19-11-6-7-14-24-19/h1-3,6-9,11,14H,4-5,10,12-13,15-16H2,(H,25,26,29)
• InChIKey: LWYPDHQZCONUFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-phenylpentanoyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(5-phenylpentanoyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(5-phenylpentanoyl)-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: 8.691445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6932619
• LogD (pH = 7.4): 2.6750007
• Log P: 2.6941354
• 摩尔折射率: 112.0025 cm^3
• 极化性: 42.48272 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.98
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6