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

• ChemBase编号: 675013
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)c1nccnc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)c1nccnc1
• InChI: InChI=1S/C17H14N6O2/c24-16-11-4-8-23(17(25)13-9-18-6-7-20-13)10-14(11)21-15(22-16)12-3-1-2-5-19-12/h1-3,5-7,9H,4,8,10H2,(H,21,22,24)
• InChIKey: VIKHVFHEZVTUNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyrazine-2-carbonyl)-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(pyrazine-2-carbonyl)-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(pyrazin-2-ylcarbonyl)-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: 8.691441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.6701039
• LogD (pH = 7.4): -0.6883656
• Log P: -0.66923046
• 摩尔折射率: 89.4623 cm^3
• 极化性: 33.24345 Å^3
• 极化表面积: 100.44 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: 6
• 质子供体: 1
• Log P: -0.49
• LOG S: -2.53
• 极化表面积: 104.73 Å^2
• 可自由旋转的化学键: 2