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

• ChemBase编号: 488816
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C/C=C/CC)CC2
• Canonical SMILES: CC/C=C/CC(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C18H20N4O2/c1-2-3-4-7-16(23)22-10-8-14-15(12-22)20-17(21-18(14)24)13-6-5-9-19-11-13/h3-6,9,11H,2,7-8,10,12H2,1H3,(H,20,21,24)/b4-3+
• InChIKey: CXWHUFPOSMUJNU-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3E)-hex-3-enoyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[(3E)-hex-3-enoyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(3E)-hex-3-enoyl]-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: 8.951112
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8107092
• LogD (pH = 7.4): 0.8018874
• Log P: 0.8125595
• 摩尔折射率: 93.3961 cm^3
• 极化性: 34.567078 Å^3
• 极化表面积: 74.66 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.5
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4